(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

C30H32N2O7 — CID 139629637

IUPAC(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)CN2CCC[C@H]2C(=O)NC(=O)C(O)(c2ccccc2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H32N2O7/c1-37-25-17-20(18-26(38-2)27(25)39-3)24(33)19-32-16-10-15-23(32)28(34)31-29(35)30(36,21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,17-18,23,36H,10,15-16,19H2,1-3H3,(H,31,34,35)/t23-/m0/s1
InChIKeyWNBFROOLRMRDEE-QHCPKHFHSA-N
MW532.59 g/mol
LogP2.94
Rot. Bonds10

About (2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 139629637) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is (2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID139629637
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)CN2CCC[C@H]2C(=O)NC(=O)C(O)(c2ccccc2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H32N2O7/c1-37-25-17-20(18-26(38-2)27(25)39-3)24(33)19-32-16-10-15-23(32)28(34)31-29(35)30(36,21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,17-18,23,36H,10,15-16,19H2,1-3H3,(H,31,34,35)/t23-/m0/s1
InChIKeyWNBFROOLRMRDEE-QHCPKHFHSA-N
XLogP2.94
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-phenacylpyrrolidine-2-carboxamide
CID 139629640
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidine-2-carboxylic acid
CID 22878862
(2S)-N-benzoyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 22878879
(2S)-N-benzoyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 22878906
(2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 67619248
(2S)-N-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67621202
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 119910886
(2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67620122
1-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 62030100
1-phenyl-2-[(2S)-2-[(1R)-1-phenyl-1-sulfanylethyl]pyrrolidin-1-yl]ethanone
CID 163300865
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide (CID 139629637) is (2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide is COc1cc(C(=O)CN2CCC[C@H]2C(=O)NC(=O)C(O)(c2ccccc2)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is WNBFROOLRMRDEE-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-37-25-17-20(18-26(38-2)27(25)39-3)24(33)19-32-16-10-15-23(32)28(34)31-29(35)30(36,21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,17-18,23,36H,10,15-16,19H2,1-3H3,(H,31,34,35)/t23-/m0/s1.
What are the key properties of (2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139629637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).