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

C37H45N5O4 — CID 167605512

IUPAC(2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Cc1ccc2nc(C3CCC(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)CC3)[nH]c2c1)[C@@H]1CCCN1C(=O)C1CCC1
InChIInChI=1S/C37H45N5O4/c43-33(31-11-5-20-42(31)37(46)27-9-4-10-27)22-25-13-18-29-30(21-25)40-35(39-29)26-14-16-28(17-15-26)38-36(45)32-12-6-19-41(32)34(44)23-24-7-2-1-3-8-24/h1-3,7-8,13,18,21,26-28,31-32H,4-6,9-12,14-17,19-20,22-23H2,(H,38,45)(H,39,40)/t26?,28?,31-,32-/m0/s1
InChIKeyKIBRDXPJRUKKPC-FRKOEFJQSA-N
MW623.80 g/mol
LogP4.84
Rot. Bonds9

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

(2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 167605512) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is (2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID167605512
Molecular FormulaC37H45N5O4
Molecular Weight623.80 g/mol
Exact Mass623.35
IUPAC Name(2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Cc1ccc2nc(C3CCC(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)CC3)[nH]c2c1)[C@@H]1CCCN1C(=O)C1CCC1
InChIInChI=1S/C37H45N5O4/c43-33(31-11-5-20-42(31)37(46)27-9-4-10-27)22-25-13-18-29-30(21-25)40-35(39-29)26-14-16-28(17-15-26)38-36(45)32-12-6-19-41(32)34(44)23-24-7-2-1-3-8-24/h1-3,7-8,13,18,21,26-28,31-32H,4-6,9-12,14-17,19-20,22-23H2,(H,38,45)(H,39,40)/t26?,28?,31-,32-/m0/s1
InChIKeyKIBRDXPJRUKKPC-FRKOEFJQSA-N
XLogP4.84
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[4-[6-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 167225416
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
(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
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
(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)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58315973
N-(1-cyclopropylpiperidin-4-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47881551
1-[4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 95807216
2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 160567212
methyl 4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 47897958
benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262213
N-cyclopropyl-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 86924365

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=C(Cc1ccc2nc(C3CCC(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)CC3)[nH]c2c1)[C@@H]1CCCN1C(=O)C1CCC1.
What is the InChIKey of (2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is KIBRDXPJRUKKPC-FRKOEFJQSA-N. The full InChI is InChI=1S/C37H45N5O4/c43-33(31-11-5-20-42(31)37(46)27-9-4-10-27)22-25-13-18-29-30(21-25)40-35(39-29)26-14-16-28(17-15-26)38-36(45)32-12-6-19-41(32)34(44)23-24-7-2-1-3-8-24/h1-3,7-8,13,18,21,26-28,31-32H,4-6,9-12,14-17,19-20,22-23H2,(H,38,45)(H,39,40)/t26?,28?,31-,32-/m0/s1.
What are the key properties of (2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 623.80 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]cyclohexyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167605512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).