(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C31H40ClN3O6 — CID 166748531

About (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 166748531) has the molecular formula C31H40ClN3O6 and a molecular weight of 586.13 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 166748531
• Molecular Formula: C31H40ClN3O6
• Molecular Weight: 586.13 g/mol
• Exact Mass: 585.26
• IUPAC Name: (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: O=C(NC(CC1CCCCC1)C(=O)NC(CO)CCC(=O)N1CCOCc2ccccc21)OCc1cccc(Cl)c1
• InChI: InChI=1S/C31H40ClN3O6/c32-25-11-6-9-23(17-25)20-41-31(39)34-27(18-22-7-2-1-3-8-22)30(38)33-26(19-36)13-14-29(37)35-15-16-40-21-24-10-4-5-12-28(24)35/h4-6,9-12,17,22,26-27,36H,1-3,7-8,13-16,18-21H2,(H,33,38)(H,34,39)
• InChIKey: ZCTIJEQFNSUIGX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.13
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 166748531) is (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is O=C(NC(CC1CCCCC1)C(=O)NC(CO)CCC(=O)N1CCOCc2ccccc21)OCc1cccc(Cl)c1.

What is the InChIKey of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZCTIJEQFNSUIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O6/c32-25-11-6-9-23(17-25)20-41-31(39)34-27(18-22-7-2-1-3-8-22)30(38)33-26(19-36)13-14-29(37)35-15-16-40-21-24-10-4-5-12-28(24)35/h4-6,9-12,17,22,26-27,36H,1-3,7-8,13-16,18-21H2,(H,33,38)(H,34,39).

What are the key properties of (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 586.13 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166748531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).