(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-mercapto-propionic acid Formula: C57H79N13O10S2 MolecularWeight: 1170.44826

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CS)C(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CS)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CS)N

InChI

InChI=1S/C57H79N13O10S2/c1-32(2)25-41(65-52(75)44(64-48(71)38(58)30-81)28-36-29-62-39-20-12-11-19-37(36)39)49(72)66-42(26-34-15-7-5-8-16-34)50(73)63-40(21-13-23-61-57(59)60)55(78)70-24-14-22-46(70)53(76)69-47(33(3)4)54(77)67-43(27-35-17-9-6-10-18-35)51(74)68-45(31-82)56(79)80/h5-12,15-20,29,32-33,38,40-47,62,81-82H,13-14,21-28,30-31,58H2,1-4H3,(H,63,73)(H,64,71)(H,65,75)(H,66,72)(H,67,77)(H,68,74)(H,69,76)(H,79,80)(H4,59,60,61)/t38-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1