(4S)-4-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-(carboxymethylamino)-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-(carboxymethylamino)-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S,2S)-1-[[(1S,2S)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S)-1-(carboxymethylcarbamoyl)-3-hydroxy-3-oxo-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-keto-butanoyl]prolyl]amino]-5-[[(1S,2S)-1-[[(1S,2S)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S)-1-(carboxymethylcarbamoyl)-3-hydroxy-3-keto-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-5-keto-valeric acid Formula: C48H82N14O17 MolecularWeight: 1127.24828

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N

InChI

InChI=1S/C48H82N14O17/c1-8-22(4)35(50)43(75)58-29(19-31(49)64)47(79)62-18-12-14-30(62)42(74)55-27(15-16-32(65)66)41(73)59-36(23(5)9-2)44(76)60-37(24(6)10-3)45(77)61-38(25(7)63)46(78)56-26(13-11-17-53-48(51)52)40(72)57-28(20-33(67)68)39(71)54-21-34(69)70/h22-30,35-38,63H,8-21,50H2,1-7H3,(H2,49,64)(H,54,71)(H,55,74)(H,56,78)(H,57,72)(H,58,75)(H,59,73)(H,60,76)(H,61,77)(H,65,66)(H,67,68)(H,69,70)(H4,51,52,53)/t22-,23-,24-,25+,26-,27-,28-,29-,30-,35-,36-,37-,38-/m0/s1