(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]prolyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-valeric acid Formula: C63H105N19O17S MolecularWeight: 1432.6899

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(CO)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)N

InChI

InChI=1S/C63H105N19O17S/c1-34(2)29-42(53(90)76-43(31-48(85)86)54(91)79-45(33-84)55(92)75-41(61(98)99)19-12-25-71-63(68)69)77-57(94)47-21-13-26-81(47)59(96)40(18-11-24-70-62(66)67)74-56(93)46-20-14-27-82(46)60(97)44(30-36-15-7-6-8-16-36)78-51(88)38(17-9-10-23-64)73-58(95)49(35(3)4)80-52(89)39(22-28-100-5)72-50(87)37(65)32-83/h6-8,15-16,34-35,37-47,49,83-84H,9-14,17-33,64-65H2,1-5H3,(H,72,87)(H,73,95)(H,74,93)(H,75,92)(H,76,90)(H,77,94)(H,78,88)(H,79,91)(H,80,89)(H,85,86)(H,98,99)(H4,66,67,70)(H4,68,69,71)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1