(2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C36H44N6O4 — CID 167225416

IUPAC(2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CCC(c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C4CCC4)cc3[nH]2)CC1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C36H44N6O4/c43-32(21-23-7-2-1-3-8-23)41-19-5-11-30(41)34(44)37-26-15-13-24(14-16-26)33-39-28-18-17-27(22-29(28)40-33)38-35(45)31-12-6-20-42(31)36(46)25-9-4-10-25/h1-3,7-8,17-18,22,24-26,30-31H,4-6,9-16,19-21H2,(H,37,44)(H,38,45)(H,39,40)/t24?,26?,30-,31-/m0/s1
InChIKeyUEUNHLNESPEANE-LFKIPKKCSA-N
MW624.79 g/mol
LogP4.67
Rot. Bonds8

About (2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 167225416) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is (2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID167225416
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC Name(2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CCC(c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C4CCC4)cc3[nH]2)CC1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C36H44N6O4/c43-32(21-23-7-2-1-3-8-23)41-19-5-11-30(41)34(44)37-26-15-13-24(14-16-26)33-39-28-18-17-27(22-29(28)40-33)38-35(45)31-12-6-20-42(31)36(46)25-9-4-10-25/h1-3,7-8,17-18,22,24-26,30-31H,4-6,9-16,19-21H2,(H,37,44)(H,38,45)(H,39,40)/t24?,26?,30-,31-/m0/s1
InChIKeyUEUNHLNESPEANE-LFKIPKKCSA-N
XLogP4.67
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 167605512
(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833562
(2S)-1-(2-phenylacetyl)-N-[4-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]pyrrolidine-2-carboxamide
CID 59450033
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
N-(2-cyclobutyl-3H-benzimidazol-5-yl)piperidine-3-carboxamide
CID 119871952
N-(1-cyclopropylpiperidin-4-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47881551
(2S)-N-[4-[(E)-2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768832
(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 91593146
1-(2-phenylacetyl)-N-(3-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 47727451
(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58533068

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 167225416) is (2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=C(NC1CCC(c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C4CCC4)cc3[nH]2)CC1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is UEUNHLNESPEANE-LFKIPKKCSA-N. The full InChI is InChI=1S/C36H44N6O4/c43-32(21-23-7-2-1-3-8-23)41-19-5-11-30(41)34(44)37-26-15-13-24(14-16-26)33-39-28-18-17-27(22-29(28)40-33)38-35(45)31-12-6-20-42(31)36(46)25-9-4-10-25/h1-3,7-8,17-18,22,24-26,30-31H,4-6,9-16,19-21H2,(H,37,44)(H,38,45)(H,39,40)/t24?,26?,30-,31-/m0/s1.
What are the key properties of (2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 624.79 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167225416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).