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

Systemtic Name: (2S,3S)-2-[[(2S)-5-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-5-keto-pentanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-valeric acid Formula: C50H86N16O12S MolecularWeight: 1135.38284

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CCC(=O)N)NC(=O)C(CCSC)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C50H86N16O12S/c1-8-27(5)39(47(75)60-31(14-16-37(52)67)43(71)65-40(49(77)78)28(6)9-2)64-45(73)35(23-29-24-56-25-58-29)62-44(72)34(22-26(3)4)63-46(74)36-13-11-20-66(36)48(76)33(15-17-38(53)68)61-42(70)32(18-21-79-7)59-41(69)30(51)12-10-19-57-50(54)55/h24-28,30-36,39-40H,8-23,51H2,1-7H3,(H2,52,67)(H2,53,68)(H,56,58)(H,59,69)(H,60,75)(H,61,70)(H,62,72)(H,63,74)(H,64,73)(H,65,71)(H,77,78)(H4,54,55,57)/t27-,28-,30-,31-,32-,33-,34-,35-,36-,39-,40-/m0/s1