(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(aminocarbonylamino)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(aminocarbonylamino)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-5-ureido-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-5-(carbamoylamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid Traditional Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-5-ureido-pentanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-keto-valeric acid Formula: C48H87N13O13S MolecularWeight: 1086.34868

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C48H87N13O13S/c1-9-27(6)37(59-40(65)30(14-10-11-20-49)54-39(64)29(50)19-23-75-8)44(69)55-31(15-12-21-53-48(52)74)46(71)61-22-13-16-34(61)42(67)57-33(24-25(2)3)41(66)58-36(26(4)5)43(68)60-38(28(7)62)45(70)56-32(47(72)73)17-18-35(51)63/h25-34,36-38,62H,9-24,49-50H2,1-8H3,(H2,51,63)(H,54,64)(H,55,69)(H,56,70)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,72,73)(H3,52,53,74)/t27-,28+,29-,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1