(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide

C29H36ClN3O3 — CID 143938670

IUPAC(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C29H36ClN3O3/c1-19(2)27(34)32-26(20-11-4-3-5-12-20)29(36)33-18-10-17-25(33)28(35)31-24-16-9-7-14-22(24)21-13-6-8-15-23(21)30/h6-9,13-16,19-20,25-26H,3-5,10-12,17-18H2,1-2H3,(H,31,35)(H,32,34)/t25-,26-/m0/s1
InChIKeyUMINCFZYMWXZIX-UIOOFZCWSA-N
MW510.08 g/mol
LogP5.66
Rot. Bonds7

About (2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 143938670) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID143938670
Molecular FormulaC29H36ClN3O3
Molecular Weight510.08 g/mol
Exact Mass509.24
IUPAC Name(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C29H36ClN3O3/c1-19(2)27(34)32-26(20-11-4-3-5-12-20)29(36)33-18-10-17-25(33)28(35)31-24-16-9-7-14-22(24)21-13-6-8-15-23(21)30/h6-9,13-16,19-20,25-26H,3-5,10-12,17-18H2,1-2H3,(H,31,35)(H,32,34)/t25-,26-/m0/s1
InChIKeyUMINCFZYMWXZIX-UIOOFZCWSA-N
XLogP5.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 91170695
(2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 143938656
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide
CID 160781433
(2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 89100788
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide
CID 157174429
(2S)-N-(2-chloro-4-methylphenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 95653604
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 53361924
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 53361898
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 161340240
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911772
(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911845
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride
CID 11364273

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide (CID 143938670) is (2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide is CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1Cl)C1CCCCC1.
What is the InChIKey of (2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is UMINCFZYMWXZIX-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H36ClN3O3/c1-19(2)27(34)32-26(20-11-4-3-5-12-20)29(36)33-18-10-17-25(33)28(35)31-24-16-9-7-14-22(24)21-13-6-8-15-23(21)30/h6-9,13-16,19-20,25-26H,3-5,10-12,17-18H2,1-2H3,(H,31,35)(H,32,34)/t25-,26-/m0/s1.
What are the key properties of (2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 510.08 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143938670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).