(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butyric acid Formula: C62H100N18O18S2 MolecularWeight: 1449.6972

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N)O

InChI

InChI=1S/C62H100N18O18S2/c1-30(2)24-40(74-52(88)39(19-23-100-7)71-51(87)38(18-22-99-6)72-57(93)43(28-81)77-58(94)44(29-82)76-55(91)42(26-47(65)85)73-50(86)35(63)16-17-46(64)84)56(92)78-48(31(3)4)60(96)80-21-11-15-45(80)59(95)75-41(25-33-27-69-36-13-9-8-12-34(33)36)54(90)70-37(14-10-20-68-62(66)67)53(89)79-49(32(5)83)61(97)98/h8-9,12-13,27,30-32,35,37-45,48-49,69,81-83H,10-11,14-26,28-29,63H2,1-7H3,(H2,64,84)(H2,65,85)(H,70,90)(H,71,87)(H,72,93)(H,73,86)(H,74,88)(H,75,95)(H,76,91)(H,77,94)(H,78,92)(H,79,89)(H,97,98)(H4,66,67,68)/t32-,35+,37+,38+,39+,40+,41+,42+,43+,44+,45+,48+,49+/m1/s1