(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-1-oxohexyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-mercapto-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-mercapto-propionic acid Formula: C49H68N14O10S2 MolecularWeight: 1077.28202

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CS)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C)C(=O)NC(CS)C(=O)O)NC(=O)C

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)C

InChI

InChI=1S/C49H68N14O10S2/c1-4-5-15-34(57-28(3)64)42(66)62-39(24-74)47(71)61-38(21-31-23-52-26-55-31)46(70)59-36(19-29-12-7-6-8-13-29)45(69)58-35(17-11-18-53-49(50)51)43(67)60-37(20-30-22-54-33-16-10-9-14-32(30)33)44(68)56-27(2)41(65)63-40(25-75)48(72)73/h6-10,12-14,16,22-23,26-27,34-40,54,74-75H,4-5,11,15,17-21,24-25H2,1-3H3,(H,52,55)(H,56,68)(H,57,64)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,62,66)(H,63,65)(H,72,73)(H4,50,51,53)/t27-,34+,35+,36-,37-,38+,39+,40+/m1/s1