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

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C38H50N10O6S MolecularWeight: 774.932

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)N

Isomeric SMILES

CSCC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)N

InChI

InChI=1S/C38H50N10O6S/c1-55-17-14-26(39)33(49)46-30(18-22-20-43-27-10-4-2-8-24(22)27)34(50)45-29(12-6-15-42-38(40)41)36(52)48-16-7-13-32(48)35(51)47-31(37(53)54)19-23-21-44-28-11-5-3-9-25(23)28/h2-5,8-11,20-21,26,29-32,43-44H,6-7,12-19,39H2,1H3,(H,45,50)(H,46,49)(H,47,51)(H,53,54)(H4,40,41,42)/t26-,29-,30-,31-,32-/m0/s1