1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C32H46F2N4O4 — CID 150300212

About 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 150300212) has the molecular formula C32H46F2N4O4 and a molecular weight of 588.74 g/mol. Its IUPAC name is 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 150300212
• Molecular Formula: C32H46F2N4O4
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.35
• IUPAC Name: 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC2(C(N)=O)CCCCC2)C1
• InChI: InChI=1S/C32H46F2N4O4/c1-4-11-38(12-5-2)28(40)23-13-21(3)18-31(19-23,29(35)41)26(16-22-14-24(33)17-25(34)15-22)27(39)20-37-32(30(36)42)9-7-6-8-10-32/h13-15,17-18,26-27,37,39H,4-12,16,19-20H2,1-3H3,(H2,35,41)(H2,36,42)/t26-,27+,31?/m1/s1
• InChIKey: GJLHVAUJEYGZNI-SCSQSSOESA-N
• XLogP: 3.66
• TPSA: 138.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 150300212) is 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC2(C(N)=O)CCCCC2)C1.

What is the InChIKey of 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is GJLHVAUJEYGZNI-SCSQSSOESA-N. The full InChI is InChI=1S/C32H46F2N4O4/c1-4-11-38(12-5-2)28(40)23-13-21(3)18-31(19-23,29(35)41)26(16-22-14-24(33)17-25(34)15-22)27(39)20-37-32(30(36)42)9-7-6-8-10-32/h13-15,17-18,26-27,37,39H,4-12,16,19-20H2,1-3H3,(H2,35,41)(H2,36,42)/t26-,27+,31?/m1/s1.

What are the key properties of 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 588.74 g/mol, XLogP of 3.66, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 150300212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).