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

C34H39FN4O3S — CID 59063782

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

(3R)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide (PubChem CID 59063782) has the molecular formula C34H39FN4O3S and a molecular weight of 602.78 g/mol. Its IUPAC name is (3R)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide.

Molecular Properties

• Compound Name: (3R)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide
• PubChem CID: 59063782
• Molecular Formula: C34H39FN4O3S
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.27
• IUPAC Name: (3R)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide
• SMILES: Cc1cccc(S(=O)(=O)N[C@@H]2CCC(C)(C)c3ccc(N(Cc4nccn4C)C(=O)C[C@@H](C)c4cccc(F)c4)cc32)c1
• InChI: InChI=1S/C34H39FN4O3S/c1-23-8-6-11-28(18-23)43(41,42)37-31-14-15-34(3,4)30-13-12-27(21-29(30)31)39(22-32-36-16-17-38(32)5)33(40)19-24(2)25-9-7-10-26(35)20-25/h6-13,16-18,20-21,24,31,37H,14-15,19,22H2,1-5H3/t24-,31-/m1/s1
• InChIKey: MYAHABITCHDGNS-WBBHLRKXSA-N
• XLogP: 6.69
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide (CID 59063782) is (3R)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide.

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

The canonical SMILES for (3R)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide is Cc1cccc(S(=O)(=O)N[C@@H]2CCC(C)(C)c3ccc(N(Cc4nccn4C)C(=O)C[C@@H](C)c4cccc(F)c4)cc32)c1.

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

The InChIKey is MYAHABITCHDGNS-WBBHLRKXSA-N. The full InChI is InChI=1S/C34H39FN4O3S/c1-23-8-6-11-28(18-23)43(41,42)37-31-14-15-34(3,4)30-13-12-27(21-29(30)31)39(22-32-36-16-17-38(32)5)33(40)19-24(2)25-9-7-10-26(35)20-25/h6-13,16-18,20-21,24,31,37H,14-15,19,22H2,1-5H3/t24-,31-/m1/s1.

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

(3R)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide has a molecular weight of 602.78 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 59063782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).