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MPG peptides, Pβ 5mg

CAT: 0628-A23001-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A23001-5Size:5 mg
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CAS Number
791642-10-9

Chemical Information

MPG peptides, Pbeta
CAS Number791642-10-9
PubChem CID170900415
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
Molecular FormulaC129H208N36O32S
Molecular Weight2807.3
XLogP-6.5
Topological Polar Surface Area1120
Hydrogen Bond Donor Count39
Hydrogen Bond Acceptor Count39
Rotatable Bond Count95
Heavy Atom Count198
Formal Charge0
Complexity6140
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CN)O
InChI
InChI=1S/C129H208N36O32S/c1-69(2)55-90(159-120(188)93(58-78-33-17-15-18-34-78)148-103(173)66-143-113(181)91(56-70(3)4)160-121(189)94(59-79-35-19-16-20-36-79)161-119(187)92(57-71(5)6)157-109(177)75(11)144-100(170)61-134)112(180)142-64-102(172)145-74(10)108(176)147-73(9)107(175)140-65-104(174)149-96(67-166)124(192)164-106(77(13)168)126(194)155-88(47-54-198-14)111(179)141-63-101(171)146-76(12)110(178)158-95(60-80-62-139-82-38-22-21-37-81(80)82)122(190)162-97(68-167)123(191)156-89(45-46-99(135)169)127(195)165-53-32-44-98(165)125(193)154-85(41-25-29-50-132)116(184)151-83(39-23-27-48-130)114(182)150-84(40-24-28-49-131)115(183)153-87(43-31-52-138-129(136)137)117(185)152-86(42-26-30-51-133)118(186)163-105(72(7)8)128(196)197/h15-22,33-38,62,69-77,83-98,105-106,139,166-168H,23-32,39-61,63-68,130-134H2,1-14H3,(H2,135,169)(H,140,175)(H,141,179)(H,142,180)(H,143,181)(H,144,170)(H,145,172)(H,146,171)(H,147,176)(H,148,173)(H,149,174)(H,150,182)(H,151,184)(H,152,185)(H,153,183)(H,154,193)(H,155,194)(H,156,191)(H,157,177)(H,158,178)(H,159,188)(H,160,189)(H,161,187)(H,162,190)(H,163,186)(H,164,192)(H,196,197)(H4,136,137,138)/t73-,74-,75-,76-,77+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,105-,106-/m0/s1
InChIKey
QROMJFGAVBMXMZ-YVNWPWPGSA-N
Chemical Structure
2D Structure
2D structure of MPG peptides, Pbeta
CAS: 791642-10-9
CID: 170900415
Formula: C129H208N36O32S
MW: 2807.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2807.3
XLogP3-6.5
Hydrogen Bond Donor Count39
Hydrogen Bond Acceptor Count39
Rotatable Bond Count95
Exact Mass2806.5509646
Monoisotopic Mass2805.5476098
Topological Polar Surface Area1120 Ų
Heavy Atom Count198
Formal Charge0
Complexity6140
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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