(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide

C28H35ClN4O3 — CID 53361894

IUPAC(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide
SMILESO=C(CC1CCCC1)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
InChIInChI=1S/C28H35ClN4O3/c29-23-11-4-3-10-22(23)13-15-31-27(35)25-12-6-16-33(25)28(36)24(17-21-9-5-14-30-19-21)32-26(34)18-20-7-1-2-8-20/h3-5,9-11,14,19-20,24-25H,1-2,6-8,12-13,15-18H2,(H,31,35)(H,32,34)/t24-,25-/m0/s1
InChIKeyOYNDCSYTDKAUAJ-DQEYMECFSA-N
MW511.07 g/mol
LogP3.69
Rot. Bonds10

About (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 53361894) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID53361894
Molecular FormulaC28H35ClN4O3
Molecular Weight511.07 g/mol
Exact Mass510.24
IUPAC Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide
SMILESO=C(CC1CCCC1)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
InChIInChI=1S/C28H35ClN4O3/c29-23-11-4-3-10-22(23)13-15-31-27(35)25-12-6-16-33(25)28(36)24(17-21-9-5-14-30-19-21)32-26(34)18-20-7-1-2-8-20/h3-5,9-11,14,19-20,24-25H,1-2,6-8,12-13,15-18H2,(H,31,35)(H,32,34)/t24-,25-/m0/s1
InChIKeyOYNDCSYTDKAUAJ-DQEYMECFSA-N
XLogP3.69
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclopentyl-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide
CID 53361818
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 53361924
(2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53361796
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 53361898
(2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53361812
2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10809527
(2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53361782
N-(2-cyclohexylethyl)-1-(3-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
CID 134801025
N-[(2S)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 53361778
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-pyridin-3-ylpropanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10190688
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
N-[2-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]ethyl]pyridine-3-carboxamide
CID 60584974

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide (CID 53361894) is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide is O=C(CC1CCCC1)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is OYNDCSYTDKAUAJ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c29-23-11-4-3-10-22(23)13-15-31-27(35)25-12-6-16-33(25)28(36)24(17-21-9-5-14-30-19-21)32-26(34)18-20-7-1-2-8-20/h3-5,9-11,14,19-20,24-25H,1-2,6-8,12-13,15-18H2,(H,31,35)(H,32,34)/t24-,25-/m0/s1.
What are the key properties of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 511.07 g/mol, XLogP of 3.69, 10 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-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53361894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).