(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide

C28H38ClN3O2 — CID 135306993

IUPAC(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN[C@H]2C[C@@H](C(=O)NCCC3CCCCC3)N(Cc3ccccc3Cl)C2)cc1
InChIInChI=1S/C28H38ClN3O2/c1-34-25-13-11-22(12-14-25)18-31-24-17-27(28(33)30-16-15-21-7-3-2-4-8-21)32(20-24)19-23-9-5-6-10-26(23)29/h5-6,9-14,21,24,27,31H,2-4,7-8,15-20H2,1H3,(H,30,33)/t24-,27-/m0/s1
InChIKeyPMOAASWXJOXVOK-IGKIAQTJSA-N
MW484.08 g/mol
LogP5.17
Rot. Bonds10

About (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide (PubChem CID 135306993) has the molecular formula C28H38ClN3O2 and a molecular weight of 484.08 g/mol. Its IUPAC name is (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
PubChem CID135306993
Molecular FormulaC28H38ClN3O2
Molecular Weight484.08 g/mol
Exact Mass483.27
IUPAC Name(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CN[C@H]2C[C@@H](C(=O)NCCC3CCCCC3)N(Cc3ccccc3Cl)C2)cc1
InChIInChI=1S/C28H38ClN3O2/c1-34-25-13-11-22(12-14-25)18-31-24-17-27(28(33)30-16-15-21-7-3-2-4-8-21)32(20-24)19-23-9-5-6-10-26(23)29/h5-6,9-14,21,24,27,31H,2-4,7-8,15-20H2,1H3,(H,30,33)/t24-,27-/m0/s1
InChIKeyPMOAASWXJOXVOK-IGKIAQTJSA-N
XLogP5.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.08
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N,N-dipropylpyrrolidine-2-carboxamide
CID 135307081
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126467521
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 45185777
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
CID 118755255
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 135307043
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(5-methylthiophen-2-yl)methylamino]pyrrolidine-2-carboxamide
CID 118755722
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 118759681
1-[(2-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 25246790

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide (CID 135306993) is (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide is COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCC3CCCCC3)N(Cc3ccccc3Cl)C2)cc1.
What is the InChIKey of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
The InChIKey is PMOAASWXJOXVOK-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H38ClN3O2/c1-34-25-13-11-22(12-14-25)18-31-24-17-27(28(33)30-16-15-21-7-3-2-4-8-21)32(20-24)19-23-9-5-6-10-26(23)29/h5-6,9-14,21,24,27,31H,2-4,7-8,15-20H2,1H3,(H,30,33)/t24-,27-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide has a molecular weight of 484.08 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135306993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).