methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate

C24H32ClN5O4 — CID 118313147

About methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate

methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate (PubChem CID 118313147) has the molecular formula C24H32ClN5O4 and a molecular weight of 490.00 g/mol. Its IUPAC name is methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate
• PubChem CID: 118313147
• Molecular Formula: C24H32ClN5O4
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.21
• IUPAC Name: methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate
• SMILES: COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C24H32ClN5O4/c1-16(30(19-8-9-19)23(31)21-14-26-11-13-34-21)20-15-29(12-3-10-27-24(32)33-2)22(28-20)17-4-6-18(25)7-5-17/h4-7,15-16,19,21,26H,3,8-14H2,1-2H3,(H,27,32)/t16-,21-/m1/s1
• InChIKey: UEHNGKSGQODTQW-IIBYNOLFSA-N
• XLogP: 2.99
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate?

The IUPAC name of methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate (CID 118313147) is methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate.

What is the SMILES notation for methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate?

The canonical SMILES for methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate is COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nc1-c1ccc(Cl)cc1.

What is the InChIKey of methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate?

The InChIKey is UEHNGKSGQODTQW-IIBYNOLFSA-N. The full InChI is InChI=1S/C24H32ClN5O4/c1-16(30(19-8-9-19)23(31)21-14-26-11-13-34-21)20-15-29(12-3-10-27-24(32)33-2)22(28-20)17-4-6-18(25)7-5-17/h4-7,15-16,19,21,26H,3,8-14H2,1-2H3,(H,27,32)/t16-,21-/m1/s1.

What are the key properties of methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate?

methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate has a molecular weight of 490.00 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 118313147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).