methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate

C28H45ClN4O4 — CID 46225011

About methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate

methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate (PubChem CID 46225011) has the molecular formula C28H45ClN4O4 and a molecular weight of 537.15 g/mol. Its IUPAC name is methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
• PubChem CID: 46225011
• Molecular Formula: C28H45ClN4O4
• Molecular Weight: 537.15 g/mol
• Exact Mass: 536.31
• IUPAC Name: methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
• SMILES: CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C28H45ClN4O4/c1-30-19-25(17-21-9-4-3-5-10-21)32-26(34)33-16-7-12-23(20-33)28(36,14-8-15-31-27(35)37-2)22-11-6-13-24(29)18-22/h6,11,13,18,21,23,25,30,36H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,35)(H,32,34)/t23-,25+,28-/m1/s1
• InChIKey: WLSZRWKNFJAKEI-FKIGELJASA-N
• XLogP: 4.64
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.15
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate (CID 46225011) is methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate.

What is the SMILES notation for methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?

The canonical SMILES for methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2)C1.

What is the InChIKey of methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?

The InChIKey is WLSZRWKNFJAKEI-FKIGELJASA-N. The full InChI is InChI=1S/C28H45ClN4O4/c1-30-19-25(17-21-9-4-3-5-10-21)32-26(34)33-16-7-12-23(20-33)28(36,14-8-15-31-27(35)37-2)22-11-6-13-24(29)18-22/h6,11,13,18,21,23,25,30,36H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,35)(H,32,34)/t23-,25+,28-/m1/s1.

What are the key properties of methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate?

methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate has a molecular weight of 537.15 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 46225011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).