2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

C32H56N6O5 — CID 118963079

About 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 118963079) has the molecular formula C32H56N6O5 and a molecular weight of 604.84 g/mol. Its IUPAC name is 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
• PubChem CID: 118963079
• Molecular Formula: C32H56N6O5
• Molecular Weight: 604.84 g/mol
• Exact Mass: 604.43
• IUPAC Name: 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
• SMILES: CCN(C)C(=O)C1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)O)CC(C(=O)NCCC(C)C)C1(C)C
• InChI: InChI=1S/C32H56N6O5/c1-9-36(7)30(40)26-19-23(18-25(32(26,4)5)29(39)33-14-13-22(2)3)28-24(20-35(6)15-16-37(8)31(41)42)21-38(34-28)27-12-10-11-17-43-27/h21-23,25-27H,9-20H2,1-8H3,(H,33,39)(H,41,42)
• InChIKey: JWPNZQRTLUIJBR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 120.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.84
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The IUPAC name of 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 118963079) is 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is CCN(C)C(=O)C1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)O)CC(C(=O)NCCC(C)C)C1(C)C.

What is the InChIKey of 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

The InChIKey is JWPNZQRTLUIJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N6O5/c1-9-36(7)30(40)26-19-23(18-25(32(26,4)5)29(39)33-14-13-22(2)3)28-24(20-35(6)15-16-37(8)31(41)42)21-38(34-28)27-12-10-11-17-43-27/h21-23,25-27H,9-20H2,1-8H3,(H,33,39)(H,41,42).

What are the key properties of 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?

2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 604.84 g/mol, XLogP of 4.40, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 118963079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).