(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide

C24H32ClN3O3 — CID 126467521

IUPAC(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2)CN1Cc1ccccc1Cl
InChIInChI=1S/C24H32ClN3O3/c1-17-12-18(8-9-23(17)31-3)14-27-20-13-22(24(29)26-10-11-30-2)28(16-20)15-19-6-4-5-7-21(19)25/h4-9,12,20,22,27H,10-11,13-16H2,1-3H3,(H,26,29)/t20-,22+/m1/s1
InChIKeyPUBNSOGJIDHSIR-IRLDBZIGSA-N
MW445.99 g/mol
LogP3.15
Rot. Bonds10

About (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide (PubChem CID 126467521) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
PubChem CID126467521
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2)CN1Cc1ccccc1Cl
InChIInChI=1S/C24H32ClN3O3/c1-17-12-18(8-9-23(17)31-3)14-27-20-13-22(24(29)26-10-11-30-2)28(16-20)15-19-6-4-5-7-21(19)25/h4-9,12,20,22,27H,10-11,13-16H2,1-3H3,(H,26,29)/t20-,22+/m1/s1
InChIKeyPUBNSOGJIDHSIR-IRLDBZIGSA-N
XLogP3.15
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(5-methylthiophen-2-yl)methylamino]pyrrolidine-2-carboxamide
CID 118755722
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 118759681
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 135306993
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45243303
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 45185777
methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide (CID 126467521) is (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2)CN1Cc1ccccc1Cl.
What is the InChIKey of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide?
The InChIKey is PUBNSOGJIDHSIR-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-17-12-18(8-9-23(17)31-3)14-27-20-13-22(24(29)26-10-11-30-2)28(16-20)15-19-6-4-5-7-21(19)25/h4-9,12,20,22,27H,10-11,13-16H2,1-3H3,(H,26,29)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide has a molecular weight of 445.99 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126467521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).