Structural Complex
Chemical ID: A1C2N
IUPAC Name: N~2~-({[(2S,4R)-2-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-2-oxo-1,3,2lambda~5~-oxazaphospholidin-4-yl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)OC[C@@H]1CO[P@@](=O)(OCc2ccccc2)N1)NCC[C@@H]1CCNC1=O
InChI: InChI=1S/C19H27N4O7P/c24-17(20-8-6-15-7-9-21-18(15)25)10-22-19(26)28-12-16-13-30-31(27,23-16)29-11-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,20,24)(H,21,25)(H,22,26)(H,23,27)/t15-,16-,31+/m1/s1
InChI Key: KJLAUOOTLSJDNN-JDEFPPCYSA-N
Physiochemical Descriptor:
Formula: C28 H42 F N4 O8 P
Molecular weight: 612.627
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 19
Heavy Atoms: 42
Systematic name
Program Version Descriptor
ACDLabs 14.52 N~2~-({[(2S,4R)-2-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-2-oxo-1,3,2lambda~5~-oxazaphospholidin-4-yl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
OpenEye OEToolkits 3.1.0.0 [(2~{S},4~{R})-2-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-2-oxidanylidene-1,3,2$l^{5}-oxazaphospholidin-4-yl]methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NCCC1CC(C=O)NC(=O)C(CC(C)C)NC(=O)OCC1COP(=O)(OCc2ccc(F)cc2)N1CC(C)C
InChI InChI 1.06 InChI=1S/C28H42FN4O8P/c1-18(2)11-25(27(36)31-23(14-34)12-21-9-10-30-26(21)35)32-28(37)39-16-24-17-41-42(38,33(24)13-19(3)4)40-15-20-5-7-22(29)8-6-20/h5-8,14,18-19,21,23-25H,9-13,15-17H2,1-4H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23-,24+,25-,42-/m0/s1
InChIKey InChI 1.06 OQTIQKOYTGENEM-YSRSPEKESA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](NC(=O)OC[C@@H]1CO[P@@](=O)(OCc2ccc(F)cc2)N1CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OC[CH]1CO[P](=O)(OCc2ccc(F)cc2)N1CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)OC[C@@H]2CO[P@](=O)(N2CC(C)C)OCc3ccc(cc3)F
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCC2COP(=O)(N2CC(C)C)OCc3ccc(cc3)F
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