(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-4-keto-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-valeric acid Formula: C54H95N13O19S MolecularWeight: 1262.4728

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CO)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)N

InChI

InChI=1S/C54H95N13O19S/c1-11-28(8)41(65-44(75)31(14-16-87-10)57-47(78)34(20-40(56)73)59-50(81)39-13-12-15-67(39)53(84)38(24-71)64-43(74)30(55)21-68)51(82)66-42(29(9)72)52(83)60-33(18-26(4)5)45(76)58-32(17-25(2)3)46(77)62-37(23-70)49(80)63-36(22-69)48(79)61-35(54(85)86)19-27(6)7/h25-39,41-42,68-72H,11-24,55H2,1-10H3,(H2,56,73)(H,57,78)(H,58,76)(H,59,81)(H,60,83)(H,61,79)(H,62,77)(H,63,80)(H,64,74)(H,65,75)(H,66,82)(H,85,86)/t28-,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1