methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate

C25H40N4O4 — CID 160884849

About methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate

methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate (PubChem CID 160884849) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate
• PubChem CID: 160884849
• Molecular Formula: C25H40N4O4
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.30
• IUPAC Name: methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate
• SMILES: COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CCCCO2)C2CC2)nn1C1CCCCC1
• InChI: InChI=1S/C25H40N4O4/c1-18(28(19-13-14-19)24(30)23-12-6-7-16-33-23)22-17-21(11-8-15-26-25(31)32-2)29(27-22)20-9-4-3-5-10-20/h17-20,23H,3-16H2,1-2H3,(H,26,31)/t18-,23-/m1/s1
• InChIKey: SNMSQGJKJRMAPG-WZONZLPQSA-N
• XLogP: 4.30
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate?

The IUPAC name of methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate (CID 160884849) is methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate.

What is the SMILES notation for methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate?

The canonical SMILES for methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CCCCO2)C2CC2)nn1C1CCCCC1.

What is the InChIKey of methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate?

The InChIKey is SNMSQGJKJRMAPG-WZONZLPQSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-18(28(19-13-14-19)24(30)23-12-6-7-16-33-23)22-17-21(11-8-15-26-25(31)32-2)29(27-22)20-9-4-3-5-10-20/h17-20,23H,3-16H2,1-2H3,(H,26,31)/t18-,23-/m1/s1.

What are the key properties of methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate?

methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate has a molecular weight of 460.62 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[1-cyclohexyl-3-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]pyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 160884849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).