(2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide

About (2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide

(2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 50915088) has the molecular formula C36H34N8O2 and a molecular weight of 610.72 g/mol. Its IUPAC name is (2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name	(2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID	50915088
Molecular Formula	C36H34N8O2
Molecular Weight	610.72 g/mol
Exact Mass	610.28
IUPAC Name	(2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide
SMILES	O=C(Nc1ccccc1)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)Nc4ccccc4)[nH]3)cc2)[nH]1
InChI	InChI=1S/C36H34N8O2/c45-35(40-27-9-3-1-4-10-27)43-21-7-13-31(43)33-37-23-29(39-33)20-17-25-15-18-26(19-16-25)30-24-38-34(42-30)32-14-8-22-44(32)36(46)41-28-11-5-2-6-12-28/h1-6,9-12,15-16,18-19,23-24,31-32H,7-8,13-14,21-22H2,(H,37,39)(H,38,42)(H,40,45)(H,41,46)/t31-,32-/m0/s1
InChIKey	PVNNHBDVQCXLSJ-ACHIHNKUSA-N
XLogP	6.94
TPSA	122.04 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of (2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide (CID 50915088) is (2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for (2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide is O=C(Nc1ccccc1)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)Nc4ccccc4)[nH]3)cc2)[nH]1.

What is the InChIKey of (2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is PVNNHBDVQCXLSJ-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H34N8O2/c45-35(40-27-9-3-1-4-10-27)43-21-7-13-31(43)33-37-23-29(39-33)20-17-25-15-18-26(19-16-25)30-24-38-34(42-30)32-14-8-22-44(32)36(46)41-28-11-5-2-6-12-28/h1-6,9-12,15-16,18-19,23-24,31-32H,7-8,13-14,21-22H2,(H,37,39)(H,38,42)(H,40,45)(H,41,46)/t31-,32-/m0/s1.

What are the key properties of (2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide?

(2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 610.72 g/mol, XLogP of 6.94, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-phenyl-2-[5-[2-[4-[2-[(2S)-1-(phenylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 50915088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).