N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

C33H44N4O6 — CID 75987340

About N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 75987340) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
• PubChem CID: 75987340
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
• SMILES: O=C(NCCc1ccccc1)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C33H44N4O6/c38-30(32(40)34-17-16-25-10-4-1-5-11-25)29(24-43-23-27-14-8-3-9-15-27)35-31(39)28(22-26-12-6-2-7-13-26)36-33(41)37-18-20-42-21-19-37/h1,3-5,8-11,14-15,26,28-29H,2,6-7,12-13,16-24H2,(H,34,40)(H,35,39)(H,36,41)
• InChIKey: CEPAJRSHCJRESU-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 75987340) is N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is O=C(NCCc1ccccc1)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1.

What is the InChIKey of N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

The InChIKey is CEPAJRSHCJRESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O6/c38-30(32(40)34-17-16-25-10-4-1-5-11-25)29(24-43-23-27-14-8-3-9-15-27)35-31(39)28(22-26-12-6-2-7-13-26)36-33(41)37-18-20-42-21-19-37/h1,3-5,8-11,14-15,26,28-29H,2,6-7,12-13,16-24H2,(H,34,40)(H,35,39)(H,36,41).

What are the key properties of N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 3.00, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 75987340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).