(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide

C34H31Cl2N7O5S — CID 42633338

About (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide (PubChem CID 42633338) has the molecular formula C34H31Cl2N7O5S and a molecular weight of 720.64 g/mol. Its IUPAC name is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide.

Molecular Properties

• Compound Name: (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
• PubChem CID: 42633338
• Molecular Formula: C34H31Cl2N7O5S
• Molecular Weight: 720.64 g/mol
• Exact Mass: 719.15
• IUPAC Name: (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
• SMILES: CC([C@@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(=O)NC1(c2ccccn2)CC1)S(C)(=O)=O
• InChI: InChI=1S/C34H31Cl2N7O5S/c1-20(49(3,47)48)28(30(45)41-34(11-12-34)27-6-4-5-13-38-27)40-29(44)26-19-39-32-42(25-15-23(35)14-24(36)16-25)31(46)33(2,43(26)32)17-21-7-9-22(18-37)10-8-21/h4-10,13-16,19-20,28H,11-12,17H2,1-3H3,(H,40,44)(H,41,45)/t20?,28-,33-/m1/s1
• InChIKey: DDZJYIPAYUJOOE-UCHXDOGGSA-N
• XLogP: 4.43
• TPSA: 167.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?

The IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide (CID 42633338) is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide.

What is the SMILES notation for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?

The canonical SMILES for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide is CC([C@@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(=O)NC1(c2ccccn2)CC1)S(C)(=O)=O.

What is the InChIKey of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?

The InChIKey is DDZJYIPAYUJOOE-UCHXDOGGSA-N. The full InChI is InChI=1S/C34H31Cl2N7O5S/c1-20(49(3,47)48)28(30(45)41-34(11-12-34)27-6-4-5-13-38-27)40-29(44)26-19-39-32-42(25-15-23(35)14-24(36)16-25)31(46)33(2,43(26)32)17-21-7-9-22(18-37)10-8-21/h4-10,13-16,19-20,28H,11-12,17H2,1-3H3,(H,40,44)(H,41,45)/t20?,28-,33-/m1/s1.

What are the key properties of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide has a molecular weight of 720.64 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide is sourced from PubChem (CID 42633338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).