(3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C27H27N3O6 — CID 42588888

IUPAC(3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)CC2=O)cc1
InChIInChI=1S/C27H27N3O6/c1-34-20-11-9-19(10-12-20)30-16-18(13-25(30)31)27(33)29-22-15-23(35-2)21(14-24(22)36-3)28-26(32)17-7-5-4-6-8-17/h4-12,14-15,18H,13,16H2,1-3H3,(H,28,32)(H,29,33)/t18-/m0/s1
InChIKeyQTBKNTFCTFNEIX-SFHVURJKSA-N
MW489.53 g/mol
LogP3.96
Rot. Bonds8

About (3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42588888) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is (3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42588888
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name(3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)CC2=O)cc1
InChIInChI=1S/C27H27N3O6/c1-34-20-11-9-19(10-12-20)30-16-18(13-25(30)31)27(33)29-22-15-23(35-2)21(14-24(22)36-3)28-26(32)17-7-5-4-6-8-17/h4-12,14-15,18H,13,16H2,1-3H3,(H,28,32)(H,29,33)/t18-/m0/s1
InChIKeyQTBKNTFCTFNEIX-SFHVURJKSA-N
XLogP3.96
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41031971
N-(5-tert-butyl-2-methoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3155544
N-(4-benzamido-2,5-dimethoxyphenyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120416
(3S)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7033758
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484636
methyl 4-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189484
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17153822
methyl 3-[4-[(2,5-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189351
(3R)-N-(2-cyanophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7477759
3-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 95180907
N-(2,5-dimethoxyphenyl)-1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189679
(3R)-1-(4-methoxyphenyl)-N-[2-[(2-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40822829

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 42588888) is (3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)CC2=O)cc1.
What is the InChIKey of (3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QTBKNTFCTFNEIX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-34-20-11-9-19(10-12-20)30-16-18(13-25(30)31)27(33)29-22-15-23(35-2)21(14-24(22)36-3)28-26(32)17-7-5-4-6-8-17/h4-12,14-15,18H,13,16H2,1-3H3,(H,28,32)(H,29,33)/t18-/m0/s1.
What are the key properties of (3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 489.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-benzamido-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42588888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).