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

C23H30ClN3O2S — CID 45197212

IUPAC(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](NCc2ccc(SC)cc2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C23H30ClN3O2S/c1-29-11-10-25-23(28)22-13-20(26-14-17-6-8-21(30-2)9-7-17)16-27(22)15-18-4-3-5-19(24)12-18/h3-9,12,20,22,26H,10-11,13-16H2,1-2H3,(H,25,28)/t20-,22-/m0/s1
InChIKeyBGKYKKZYBKSKRD-UNMCSNQZSA-N
MW448.03 g/mol
LogP3.56
Rot. Bonds10

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

(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide (PubChem CID 45197212) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
PubChem CID45197212
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC Name(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](NCc2ccc(SC)cc2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C23H30ClN3O2S/c1-29-11-10-25-23(28)22-13-20(26-14-17-6-8-21(30-2)9-7-17)16-27(22)15-18-4-3-5-19(24)12-18/h3-9,12,20,22,26H,10-11,13-16H2,1-2H3,(H,25,28)/t20-,22-/m0/s1
InChIKeyBGKYKKZYBKSKRD-UNMCSNQZSA-N
XLogP3.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.03
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(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
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 28955423
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45204789
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 45185842
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 30726070

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide (CID 45197212) is (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(SC)cc2)CN1Cc1cccc(Cl)c1.
What is the InChIKey of (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide?
The InChIKey is BGKYKKZYBKSKRD-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H30ClN3O2S/c1-29-11-10-25-23(28)22-13-20(26-14-17-6-8-21(30-2)9-7-17)16-27(22)15-18-4-3-5-19(24)12-18/h3-9,12,20,22,26H,10-11,13-16H2,1-2H3,(H,25,28)/t20-,22-/m0/s1.
What are the key properties of (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide has a molecular weight of 448.03 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45197212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).