[(4S)-4-azaniumyl-5-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-oxidanylidene-pentyl]-[bis(azanyl)methylidene]azanium

Systemtic Name: [(4S)-4-azaniumyl-5-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-oxidanylidene-pentyl]-[bis(azanyl)methylidene]azanium Openeye Name: [(4S)-5-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2R)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]amino]-2-oxo-1-[(4-phosphonooxyphenyl)methyl]ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-4-azaniumyl-5-oxo-pentyl]-(diaminomethylene)ammonium CAS Name: [(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-ammonio-1-oxohexan-2-yl]amino]-4-ammonio-5-oxopentyl]-(diaminomethylidene)ammonium IUPAC Name: [(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium Traditional Name: [(4S)-5-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2R)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-2-amino-2-keto-1-methyl-ethyl]amino]-2-keto-1-(4-phosphonooxybenzyl)ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-5-ammonio-pentyl]amino]-4-ammonio-5-keto-pentyl]-(diaminomethylene)ammonium Formula: C43H79N13O14P+3 MolecularWeight: 1033.139821

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)NC(C)C(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC[NH+]=C(N)N)[NH3+]

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC[NH+]=C(N)N)[NH3+]

InChI

InChI=1S/C43H76N13O14P/c1-7-23(4)33(41(65)53-31(38(62)50-24(5)35(46)59)20-26-13-15-27(16-14-26)70-71(67,68)69)55-42(66)34(25(6)58)56-39(63)30(19-22(2)3)52-40(64)32(21-57)54-37(61)29(12-8-9-17-44)51-36(60)28(45)11-10-18-49-43(47)48/h13-16,22-25,28-34,57-58H,7-12,17-21,44-45H2,1-6H3,(H2,46,59)(H,50,62)(H,51,60)(H,52,64)(H,53,65)(H,54,61)(H,55,66)(H,56,63)(H4,47,48,49)(H2,67,68,69)/p+3/t23-,24-,25+,28-,29-,30-,31-,32-,33-,34-/m0/s1