(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-methyl-butanoyl]amino]-4-keto-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-valeric acid Formula: C49H91N13O11S2 MolecularWeight: 1102.45734

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C49H91N13O11S2/c1-13-28(9)38(62-44(68)35(24-36(51)63)59-45(69)37(27(7)8)60-40(64)30(50)17-20-74-11)46(70)55-31(18-21-75-12)41(65)57-33(22-25(3)4)42(66)58-34(23-26(5)6)43(67)61-39(29(10)14-2)47(71)56-32(48(72)73)16-15-19-54-49(52)53/h25-35,37-39H,13-24,50H2,1-12H3,(H2,51,63)(H,55,70)(H,56,71)(H,57,65)(H,58,66)(H,59,69)(H,60,64)(H,61,67)(H,62,68)(H,72,73)(H4,52,53,54)/t28-,29-,30-,31-,32-,33-,34-,35-,37-,38-,39-/m0/s1