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

C26H26ClN3O3S — CID 53361895

IUPAC(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-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/C26H26ClN3O3S/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/h1-5,7-11,13,17,21,23H,6,12,14-16H2,(H,28,31)(H,29,32)/t21-,23-/m0/s1
InChIKeyARMMQBVRSSCQPV-GMAHTHKFSA-N
MW496.03 g/mol
LogP4.22
Rot. Bonds8

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

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 53361895) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID53361895
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-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/C26H26ClN3O3S/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/h1-5,7-11,13,17,21,23H,6,12,14-16H2,(H,28,31)(H,29,32)/t21-,23-/m0/s1
InChIKeyARMMQBVRSSCQPV-GMAHTHKFSA-N
XLogP4.22
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-Thiophenecarboxamide,5-chloro-N-[(1R,2S)-2-[[4-[1-(1-pyrrolidinylmethyl)cyclopropyl]benzoyl]amino]cyclopentyl]-
CID 44432538
5-chloro-N-((1R,2S)-2-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)benzamido)cyclohexyl)thiophene-2-carboxamide
CID 44432539
Thiophene-2-carboxylic acid [2-(4-chloro-phenyl)-2-oxo-ethyl]-amide
CID 856372
Proline scaffold, 28
CID 42618125
Dipeptidyl nitrile inhibitor, 22
CID 44224132
N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
N-[1-(Pyrrolidine-1-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2179888
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthiophene-2-carboxamide
CID 2532766
N-[2-(dimethylamino)-2-phenylethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786487
2-chloro-N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]benzamide
CID 9507811
3-chloro-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 4035024
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-chlorophenyl)thiophene-2-carboxamide
CID 18180543

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide (CID 53361895) is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-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-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ARMMQBVRSSCQPV-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/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/h1-5,7-11,13,17,21,23H,6,12,14-16H2,(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-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 496.03 g/mol, XLogP of 4.22, 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-phenyl-2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53361895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).