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Biotinyl-Hepcidin-25 (human)

CAT: 0121-4056950.0500Size: 0.5 mgDry Ice: NoHazardous: No
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CAS Number
1815618-07-5
Specifications
H-6674.0500
Synonyms
Biotinyl-Hepc25 (human) Biotinyl-LEAP-1 (human) Biotinyl-Liver-Expressed Antimicrobial Peptide (human) Biotinyl-PLTR (human) Biotinyl-Putative Liver Tumor Regressor (human)
Sequence
Biotinyl-Asp-Thr-His-Phe-Pro-Ile-Cys-Ile-Phe-Cys-Cys-Gly-Cys-Cys-His-Arg-Ser-Lys-Cys-Gly-Met-Cys-Cys-Lys-Thr-OH
Molecular Formula
C₁₂₃H₁₈₄N₃₆O₃₃S₁₀
Molecular Weight
3015.70
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

Biotinyl-Hepcidin-25 (human)
CAS Number1815618-07-5
PubChem CID131850033
IUPAC Name(3S)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(1R,6R,12R,17R,20S,23S,26R,31R,34R,39R,42S,45S,48S,51S,59S)-51-(4-aminobutyl)-31-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]-20-benzyl-23-[(2S)-butan-2-yl]-45-(3-carbamimidamidopropyl)-48-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-59-(2-methylsulfanylethyl)-7,10,19,22,25,33,40,43,46,49,52,54,57,60,63,64-hexadecaoxo-3,4,14,15,28,29,36,37-octathia-8,11,18,21,24,32,41,44,47,50,53,55,58,61,62,65-hexadecazatetracyclo[32.19.8.26,17.212,39]pentahexacontan-26-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC123H184N36O33S10
Molecular Weight3015.7
XLogP-10.1
Topological Polar Surface Area1320
Hydrogen Bond Donor Count38
Hydrogen Bond Acceptor Count48
Rotatable Bond Count55
Heavy Atom Count202
Formal Charge0
Complexity6550
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)N3)NC2=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CC1=CN=CN1)CCCNC(=N)N)CO)CCCCN)CCSC)CC1=CC=CC=C1
InChI
InChI=1S/C123H184N36O33S10/c1-8-61(3)94-117(186)142-73(40-65-24-12-10-13-25-65)105(174)149-86-57-198-197-53-82-110(179)150-84-55-200-201-56-85(148-103(172)72(34-39-193-7)135-91(164)47-131-99(168)80(51-195-196-52-81(147-113(86)182)100(169)132-48-92(165)137-82)146-102(171)69(28-18-20-35-124)139-109(178)78(49-160)145-101(170)71(30-22-37-130-122(126)127)138-106(175)74(141-112(84)181)42-67-45-128-59-133-67)114(183)151-83(111(180)140-70(29-19-21-36-125)104(173)157-97(64(6)162)121(190)191)54-199-202-58-87(115(184)154-94)152-118(187)95(62(4)9-2)155-116(185)88-31-23-38-159(88)120(189)77(41-66-26-14-11-15-27-66)144-107(176)75(43-68-46-129-60-134-68)143-119(188)96(63(5)161)156-108(177)76(44-93(166)167)136-90(163)33-17-16-32-89-98-79(50-194-89)153-123(192)158-98/h10-15,24-27,45-46,59-64,69-89,94-98,160-162H,8-9,16-23,28-44,47-58,124-125H2,1-7H3,(H,128,133)(H,129,134)(H,131,168)(H,132,169)(H,135,164)(H,136,163)(H,137,165)(H,138,175)(H,139,178)(H,140,180)(H,141,181)(H,142,186)(H,143,188)(H,144,176)(H,145,170)(H,146,171)(H,147,182)(H,148,172)(H,149,174)(H,150,179)(H,151,183)(H,152,187)(H,154,184)(H,155,185)(H,156,177)(H,157,173)(H,166,167)(H,190,191)(H4,126,127,130)(H2,153,158,192)/t61-,62-,63+,64+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,94-,95-,96-,97-,98-/m0/s1
InChIKey
MRLAHMMFEOQNSK-LEPPEHFLSA-N
Chemical Structure
2D Structure
2D structure of Biotinyl-Hepcidin-25 (human)
CAS: 1815618-07-5
CID: 131850033
Formula: C123H184N36O33S10
MW: 3015.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3015.7
XLogP3-10.1
Hydrogen Bond Donor Count38
Hydrogen Bond Acceptor Count48
Rotatable Bond Count55
Exact Mass3014.1067190
Monoisotopic Mass3013.1033642
Topological Polar Surface Area1320 Ų
Heavy Atom Count202
Formal Charge0
Complexity6550
Isotope Atom Count0
Defined Atom Stereocenter Count30
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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