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Propeptin

CAT: 0013-GTR19266123-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266123-01Size:10 mg
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Description
Propeptin is a peptide antibiotic composed of 19 amino acids. It exhibits weak activity against Pseudomonas aeruginosa, Monobacterium, and Xanthomonas oryzae. Propeptin has no effect on tumor cell lines KB and L1210; however, it inhibits prolyl endopeptidase.
CAS Number
146764-30-9
Field of Research
Infectious Disease & Virology
Smiles
C (C=1C=2C (NC1) =CC=CC2) [C@@H]3NC (=O) [C@]4 (N (C (=O) [C@H] (CC5=CC=C (O) C=C5) NC (=O) CNC (=O) C[C@@H] (C (N[C@H] (C (N[C@@H] (CC6=CC=CC=C6) C (NCC (NCC (N[C@@H] (CC7=CN=CN7) C (N[C@H] (C (N[C@@H] (CC8=CC=CC=C8) C (N[C@H] (C (N[C@H] (C (=O) N9[C@H] (C (O) =O) CCC9) CO) =O) [C@H] (CC) C) =O) =O) [C@@H] (C) O) =O) =O) =O) =O) =O) CC (C) C) =O) NC (=O) [C@H] (CCCNC (=N) N) NC (=O) [C@H] (CC%10=CC=C (O) C=C%10) NC (=O) [C@H] (CC (O) =O) NC (=O) [C@H] (CC=%11C=%12C (NC%11) =CC=CC%12) NC3=O) CCC4) [H]
Molecular Formula
C113H142N26O27
Molecular Weight
2296.50
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N(1)Gly-Tyr-Pro-Trp-Trp-Asp-Tyr-Arg-Asp(1)-Leu-Phe-Gly-Gly-His-Thr-Phe-Ile-Ser-Pro-OH
CAS Number146764-30-9
PubChem CID16199188
IUPAC Name(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3S,10S,13S,16S,19S,22S,25S,28S)-13-(3-carbamimidamidopropyl)-19-(carboxymethyl)-3,16-bis[(4-hydroxyphenyl)methyl]-22,25-bis(1H-indol-3-ylmethyl)-2,5,8,12,15,18,21,24,27-nonaoxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC113H142N26O27
Molecular Weight2296.5
XLogP1.9
Topological Polar Surface Area813
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count29
Rotatable Bond Count47
Heavy Atom Count166
Formal Charge0
Complexity5220
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CC(=O)NCC(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CCCNC(=N)N)CC7=CC=C(C=C7)O)CC(=O)O)CC8=CNC9=CC=CC=C98)CC1=CNC2=CC=CC=C21)CC1=CC=C(C=C1)O
InChI
InChI=1S/C113H142N26O27/c1-6-61(4)95(108(161)135-87(58-140)111(164)139-41-19-30-89(139)112(165)166)136-105(158)80(44-64-22-11-8-12-23-64)134-109(162)96(62(5)141)137-106(159)83(49-69-54-116-59-123-69)124-92(146)57-121-91(145)55-122-97(150)78(43-63-20-9-7-10-21-63)128-99(152)77(42-60(2)3)127-103(156)84-50-90(144)120-56-93(147)125-86(46-66-33-37-71(143)38-34-66)110(163)138-40-18-29-88(138)107(160)133-82(48-68-53-119-75-27-16-14-25-73(68)75)102(155)130-81(47-67-52-118-74-26-15-13-24-72(67)74)101(154)132-85(51-94(148)149)104(157)129-79(45-65-31-35-70(142)36-32-65)100(153)126-76(98(151)131-84)28-17-39-117-113(114)115/h7-16,20-27,31-38,52-54,59-62,76-89,95-96,118-119,140-143H,6,17-19,28-30,39-51,55-58H2,1-5H3,(H,116,123)(H,120,144)(H,121,145)(H,122,150)(H,124,146)(H,125,147)(H,126,153)(H,127,156)(H,128,152)(H,129,157)(H,130,155)(H,131,151)(H,132,154)(H,133,160)(H,134,162)(H,135,161)(H,136,158)(H,137,159)(H,148,149)(H,165,166)(H4,114,115,117)/t61-,62+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,95-,96-/m0/s1
InChIKey
VIRBPQIAVNKZST-YLCGGMLVSA-N
Chemical Structure
2D Structure
2D structure of N(1)Gly-Tyr-Pro-Trp-Trp-Asp-Tyr-Arg-Asp(1)-Leu-Phe-Gly-Gly-His-Thr-Phe-Ile-Ser-Pro-OH
CAS: 146764-30-9
CID: 16199188
Formula: C113H142N26O27
MW: 2296.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2296.5
XLogP31.9
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count29
Rotatable Bond Count47
Exact Mass2296.0571282
Monoisotopic Mass2295.0537734
Topological Polar Surface Area813 Ų
Heavy Atom Count166
Formal Charge0
Complexity5220
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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