(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide

C26H32ClN3O3S — CID 53361898

IUPAC(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1)c1cccs1
InChIInChI=1S/C26H32ClN3O3S/c27-20-11-5-4-8-18(20)14-15-28-24(31)21-12-6-16-30(21)26(33)23(19-9-2-1-3-10-19)29-25(32)22-13-7-17-34-22/h4-5,7-8,11,13,17,19,21,23H,1-3,6,9-10,12,14-16H2,(H,28,31)(H,29,32)/t21-,23-/m0/s1
InChIKeyXHLNJWXAKMPVEX-GMAHTHKFSA-N
MW502.08 g/mol
LogP4.43
Rot. Bonds8

About (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 53361898) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID53361898
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1)c1cccs1
InChIInChI=1S/C26H32ClN3O3S/c27-20-11-5-4-8-18(20)14-15-28-24(31)21-12-6-16-30(21)26(33)23(19-9-2-1-3-10-19)29-25(32)22-13-7-17-34-22/h4-5,7-8,11,13,17,19,21,23H,1-3,6,9-10,12,14-16H2,(H,28,31)(H,29,32)/t21-,23-/m0/s1
InChIKeyXHLNJWXAKMPVEX-GMAHTHKFSA-N
XLogP4.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 53361924
(2S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-cyclopentylpyrrolidine-2-carboxamide
CID 53361855
N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 143353846
N-(2-aminoethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 119382527
(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 143938670
N-(3-aminobutyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide;hydrochloride
CID 119495524
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide
CID 53361894
N-(3-aminobutyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119499235
N-[2-(4-fluorophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86919860
N-[2-(2,6-difluorophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78892566
N-(2-amino-1-cyclohexylethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide;hydrochloride
CID 119589432
N-(3-hydroxybutyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 111433754

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide (CID 53361898) is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide is O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1)c1cccs1.
What is the InChIKey of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is XHLNJWXAKMPVEX-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H32ClN3O3S/c27-20-11-5-4-8-18(20)14-15-28-24(31)21-12-6-16-30(21)26(33)23(19-9-2-1-3-10-19)29-25(32)22-13-7-17-34-22/h4-5,7-8,11,13,17,19,21,23H,1-3,6,9-10,12,14-16H2,(H,28,31)(H,29,32)/t21-,23-/m0/s1.
What are the key properties of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 502.08 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53361898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).