Structural Complex
Chemical ID: A1C2K
IUPAC Name: N~2~-[(2S,4S)-3-benzyl-4-methyl-2-oxo-1,3,2lambda~5~-oxazaphospholidin-2-yl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CN[P@]1(=O)OCCN1Cc1ccccc1)NCC[C@@H]1CCNC1=O
InChI: InChI=1S/C17H25N4O4P/c22-16(18-8-6-15-7-9-19-17(15)23)12-20-26(24)21(10-11-25-26)13-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,18,22)(H,19,23)(H,20,24)/t15-,26+/m1/s1
InChI Key: KSNKYSUZCOHSNQ-WZQKQDCOSA-N
Physiochemical Descriptor:
Formula: C23 H37 N4 O5 P
Molecular weight: 480.537
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 4
Rotatable Bonds: 15
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 14.52 N~2~-[(2S,4S)-3-benzyl-4-methyl-2-oxo-1,3,2lambda~5~-oxazaphospholidin-2-yl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
OpenEye OEToolkits 3.1.0.0 (2~{S})-4-methyl-2-[[(2~{S},4~{S})-4-methyl-2-oxidanylidene-3-(phenylmethyl)-1,3,2$l^{5}-oxazaphospholidin-2-yl]amino]-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=P1(NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO)OCC(C)N1Cc1ccccc1
InChI InChI 1.06 InChI=1S/C23H37N4O5P/c1-16(2)11-21(23(30)25-20(14-28)12-19-9-10-24-22(19)29)26-33(31)27(17(3)15-32-33)13-18-7-5-4-6-8-18/h4-8,16-17,19-21,28H,9-15H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t17-,19-,20-,21-,33-/m0/s1
InChIKey InChI 1.06 TWOMSGJLLPYFBJ-KIPCVDKASA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](N[P@]1(=O)OC[C@H](C)N1Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
SMILES CACTVS 3.385 CC(C)C[CH](N[P]1(=O)OC[CH](C)N1Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@H]1CO[P@](=O)(N1Cc2ccccc2)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO
SMILES OpenEye OEToolkits 3.1.0.0 CC1COP(=O)(N1Cc2ccccc2)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)CO
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