cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide

C34H38N4O3S — CID 59094202

About cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 59094202) has the molecular formula C34H38N4O3S and a molecular weight of 582.77 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 59094202
• Molecular Formula: C34H38N4O3S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.27
• IUPAC Name: cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• SMILES: Cc1cccc(S(=O)(=O)N[C@H]2CCC(C)(C)c3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@H]4c4ccccc4)cc32)c1
• InChI: InChI=1S/C34H38N4O3S/c1-23-9-8-12-26(19-23)42(40,41)36-31-15-16-34(2,3)30-14-13-25(20-29(30)31)38(22-32-35-17-18-37(32)4)33(39)28-21-27(28)24-10-6-5-7-11-24/h5-14,17-20,27-28,31,36H,15-16,21-22H2,1-4H3/t27-,28-,31-/m0/s1
• InChIKey: QTGRBTWYXOTCLS-QYDYLWNGSA-N
• XLogP: 6.16
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide (CID 59094202) is cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is Cc1cccc(S(=O)(=O)N[C@H]2CCC(C)(C)c3ccc(N(Cc4nccn4C)C(=O)[C@H]4C[C@H]4c4ccccc4)cc32)c1.

What is the InChIKey of cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is QTGRBTWYXOTCLS-QYDYLWNGSA-N. The full InChI is InChI=1S/C34H38N4O3S/c1-23-9-8-12-26(19-23)42(40,41)36-31-15-16-34(2,3)30-14-13-25(20-29(30)31)38(22-32-35-17-18-37(32)4)33(39)28-21-27(28)24-10-6-5-7-11-24/h5-14,17-20,27-28,31,36H,15-16,21-22H2,1-4H3/t27-,28-,31-/m0/s1.

What are the key properties of cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide?

cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 582.77 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-N-[(8S)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 59094202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).