N-[3-cyclohexyl-1-[[3,4-dioxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

C33H52N4O6 — CID 75987298

About N-[3-cyclohexyl-1-[[3,4-dioxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[3-cyclohexyl-1-[[3,4-dioxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 75987298) has the molecular formula C33H52N4O6 and a molecular weight of 600.80 g/mol. Its IUPAC name is N-[3-cyclohexyl-1-[[3,4-dioxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-cyclohexyl-1-[[3,4-dioxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
• PubChem CID: 75987298
• Molecular Formula: C33H52N4O6
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.39
• IUPAC Name: N-[3-cyclohexyl-1-[[3,4-dioxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
• SMILES: CC(C)(C)CC(C)(C)NC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C33H52N4O6/c1-32(2,3)23-33(4,5)36-30(40)28(38)27(22-43-21-25-14-10-7-11-15-25)34-29(39)26(20-24-12-8-6-9-13-24)35-31(41)37-16-18-42-19-17-37/h7,10-11,14-15,24,26-27H,6,8-9,12-13,16-23H2,1-5H3,(H,34,39)(H,35,41)(H,36,40)
• InChIKey: JMMSFYLTHWAXBH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	3.97
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-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[3-cyclohexyl-1-[[3,4-dioxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 75987298) is N-[3-cyclohexyl-1-[[3,4-dioxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

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

The canonical SMILES for N-[3-cyclohexyl-1-[[3,4-dioxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is CC(C)(C)CC(C)(C)NC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1.

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

The InChIKey is JMMSFYLTHWAXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4O6/c1-32(2,3)23-33(4,5)36-30(40)28(38)27(22-43-21-25-14-10-7-11-15-25)34-29(39)26(20-24-12-8-6-9-13-24)35-31(41)37-16-18-42-19-17-37/h7,10-11,14-15,24,26-27H,6,8-9,12-13,16-23H2,1-5H3,(H,34,39)(H,35,41)(H,36,40).

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

N-[3-cyclohexyl-1-[[3,4-dioxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 600.80 g/mol, XLogP of 3.97, 13 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-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 75987298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).