4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

C32H47N3O6 — CID 163395998

About 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 163395998) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 163395998
• Molecular Formula: C32H47N3O6
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.35
• IUPAC Name: 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H](CCCC(C)C)CC(=O)NCC1(C)CCC1
• InChI: InChI=1S/C32H47N3O6/c1-21(2)8-6-9-23(17-28(36)34-20-31(3)12-7-13-31)35-29(37)25-18-26(22(19-33)16-27(25)40-5)41-24-10-14-32(4,15-11-24)30(38)39/h16,18,21,23-24H,6-15,17,20H2,1-5H3,(H,34,36)(H,35,37)(H,38,39)/t23-,24?,32?/m1/s1
• InChIKey: HENNFYXQIORLND-ZPMVGBDXSA-N
• XLogP: 5.60
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 163395998) is 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H](CCCC(C)C)CC(=O)NCC1(C)CCC1.

What is the InChIKey of 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is HENNFYXQIORLND-ZPMVGBDXSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-21(2)8-6-9-23(17-28(36)34-20-31(3)12-7-13-31)35-29(37)25-18-26(22(19-33)16-27(25)40-5)41-24-10-14-32(4,15-11-24)30(38)39/h16,18,21,23-24H,6-15,17,20H2,1-5H3,(H,34,36)(H,35,37)(H,38,39)/t23-,24?,32?/m1/s1.

What are the key properties of 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 569.74 g/mol, XLogP of 5.60, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-4-methoxy-5-[[(3R)-7-methyl-1-[(1-methylcyclobutyl)methylamino]-1-oxooctan-3-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163395998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).