Structural Complex
Chemical ID: A1C4H
IUPAC Name: methyl (2S,4R)-3-benzyl-2-{[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxo-1,3,2lambda~5~-oxazaphospholidine-4-carboxylate
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: C24 H37 N4 O7 P
Molecular weight: 524.547
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 4
Rotatable Bonds: 16
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 methyl (2S,4R)-3-benzyl-2-{[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxo-1,3,2lambda~5~-oxazaphospholidine-4-carboxylate
OpenEye OEToolkits 3.1.0.0 methyl (2~{S},4~{R})-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-3-(phenylmethyl)-1,3,2$l^{5}-oxazaphospholidine-4-carboxylate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=P1(NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO)OCC(N1Cc1ccccc1)C(=O)OC
InChI InChI 1.06 InChI=1S/C24H37N4O7P/c1-16(2)11-20(23(31)26-19(14-29)12-18-9-10-25-22(18)30)27-36(33)28(13-17-7-5-4-6-8-17)21(15-35-36)24(32)34-3/h4-8,16,18-21,29H,9-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,33)/t18-,19-,20-,21+,36-/m0/s1
InChIKey InChI 1.06 YBCGDDUUYNPPQX-BNJWGSTFSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)[C@H]1CO[P@@](=O)(N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)N1Cc3ccccc3
SMILES CACTVS 3.385 COC(=O)[CH]1CO[P](=O)(N[CH](CC(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O)N1Cc3ccccc3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)N[P@@]2(=O)N([C@H](CO2)C(=O)OC)Cc3ccccc3
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NP2(=O)N(C(CO2)C(=O)OC)Cc3ccccc3
Feedback Form
Name
Email
Institute
Feedback