(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C24H32ClN3O2 — CID 126465129

IUPAC(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCc2cc(C)ccc2C)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O2/c1-17-4-5-18(2)20(12-17)14-27-22-13-23(24(29)26-10-11-30-3)28(16-22)15-19-6-8-21(25)9-7-19/h4-9,12,22-23,27H,10-11,13-16H2,1-3H3,(H,26,29)/t22-,23+/m1/s1
InChIKeyMNMIOQVLSAEGJX-PKTZIBPZSA-N
MW429.99 g/mol
LogP3.45
Rot. Bonds9

About (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 126465129) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID126465129
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCc2cc(C)ccc2C)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O2/c1-17-4-5-18(2)20(12-17)14-27-22-13-23(24(29)26-10-11-30-3)28(16-22)15-19-6-8-21(25)9-7-19/h4-9,12,22-23,27H,10-11,13-16H2,1-3H3,(H,26,29)/t22-,23+/m1/s1
InChIKeyMNMIOQVLSAEGJX-PKTZIBPZSA-N
XLogP3.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
CID 45220890
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 45185842
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45235483
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126467521
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
(2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
CID 126465594
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45217217
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-(2-methylbut-2-enylamino)pyrrolidine-2-carboxamide
CID 91940276

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 126465129) is (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](NCc2cc(C)ccc2C)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is MNMIOQVLSAEGJX-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-17-4-5-18(2)20(12-17)14-27-22-13-23(24(29)26-10-11-30-3)28(16-22)15-19-6-8-21(25)9-7-19/h4-9,12,22-23,27H,10-11,13-16H2,1-3H3,(H,26,29)/t22-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 429.99 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126465129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).