(2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide

C24H29N3O6 — CID 51071507

IUPAC(2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCNC(=O)[C@@H]2CCCN2C(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C24H29N3O6/c1-31-18-8-6-16(7-9-18)22(28)25-10-11-26-23(29)21-5-4-12-27(21)24(30)17-13-19(32-2)15-20(14-17)33-3/h6-9,13-15,21H,4-5,10-12H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyDZQDQKXIWJBDQB-NRFANRHFSA-N
MW455.51 g/mol
LogP1.86
Rot. Bonds9

About (2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide

(2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 51071507) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
PubChem CID51071507
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCNC(=O)[C@@H]2CCCN2C(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C24H29N3O6/c1-31-18-8-6-16(7-9-18)22(28)25-10-11-26-23(29)21-5-4-12-27(21)24(30)17-13-19(32-2)15-20(14-17)33-3/h6-9,13-15,21H,4-5,10-12H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyDZQDQKXIWJBDQB-NRFANRHFSA-N
XLogP1.86
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 51071501
1-[4-[(4-methoxybenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50829987
(2R)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105660
(2R)-N-(3-benzamidopropyl)-1-(2,4-dimethoxybenzoyl)pyrrolidine-2-carboxamide
CID 42878811
(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 39984741
(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 51066683
(2S)-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92730058
1-(3,5-dimethylbenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]piperidine-3-carboxamide
CID 55878443
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
(2R)-1-(3,5-dimethoxybenzoyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
CID 124655888
(2R)-1-(3-chlorobenzoyl)-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 24717437

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide (CID 51071507) is (2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide is COc1ccc(C(=O)NCCNC(=O)[C@@H]2CCCN2C(=O)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of (2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is DZQDQKXIWJBDQB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-31-18-8-6-16(7-9-18)22(28)25-10-11-26-23(29)21-5-4-12-27(21)24(30)17-13-19(32-2)15-20(14-17)33-3/h6-9,13-15,21H,4-5,10-12H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1.
What are the key properties of (2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51071507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).