(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide

C26H24N4O2S — CID 15949702

IUPAC(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C26H24N4O2S/c31-24(17-33-26-28-21-9-4-5-10-22(21)29-26)30-16-6-11-23(30)25(32)27-20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H,27,32)(H,28,29)/t23-/m0/s1
InChIKeyZUDDCJNMVBIGEJ-QHCPKHFHSA-N
MW456.57 g/mol
LogP4.95
Rot. Bonds6

About (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide (PubChem CID 15949702) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
PubChem CID15949702
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C26H24N4O2S/c31-24(17-33-26-28-21-9-4-5-10-22(21)29-26)30-16-6-11-23(30)25(32)27-20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H,27,32)(H,28,29)/t23-/m0/s1
InChIKeyZUDDCJNMVBIGEJ-QHCPKHFHSA-N
XLogP4.95
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tcs 1102
CID 11960895
7-(2-((1H-benzo[d]imidazol-2-yl)thio)ethyl)-8-(benzyl(methyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 663276
Pyrrolidine-2,5-dione, 1-[4-(2-benzimidazolylthiomethyl)phenyl]-
CID 604704
(2S)-N-[1-(1H-1,3-benzodiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646599
(S)-1-(2-(1H-benzo[d]imidazol-2-ylthio)acetyl)-N-(2-(1H-pyrrol-1-yl)phenyl)pyrrolidine-2-carboxamide
CID 15949610
1-[(1H-benzimidazol-2-ylthio)acetyl]-N-(1,1'-biphenyl-2-yl)-L-prolinamide
CID 44454577
2-Pyrrolidinecarboxamide,N-[1,1'-biphenyl]-2-yl-1-[3-(1-methyl-1H-benzimidazol-2-yl)-1-oxopropyl]-,(2S)-
CID 44454877
(2S)-1-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454917
[(2S,4S)-4-[4-(1H-Benzimidazol-2-yl)-1-piperazinyl]-2-pyrrolidinyl]-3-thiazolidinylmethanone
CID 66559298
2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile
CID 66559300
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzylacetamide
CID 721830
(2S)-N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 11693218

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide (CID 15949702) is (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is ZUDDCJNMVBIGEJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N4O2S/c31-24(17-33-26-28-21-9-4-5-10-22(21)29-26)30-16-6-11-23(30)25(32)27-20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H,27,32)(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(4-phenylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 15949702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).