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

C27H43ClN4O5 — CID 59201602

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

methyl N-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate (PubChem CID 59201602) has the molecular formula C27H43ClN4O5 and a molecular weight of 539.12 g/mol. Its IUPAC name is methyl N-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate
• PubChem CID: 59201602
• Molecular Formula: C27H43ClN4O5
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.29
• IUPAC Name: methyl N-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate
• SMILES: CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@](C)(OCCNC(=O)OC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C27H43ClN4O5/c1-27(21-6-4-8-23(28)17-21,37-15-11-30-26(34)35-3)22-7-5-12-32(19-22)25(33)31-24(18-29-2)16-20-9-13-36-14-10-20/h4,6,8,17,20,22,24,29H,5,7,9-16,18-19H2,1-3H3,(H,30,34)(H,31,33)/t22-,24+,27+/m1/s1
• InChIKey: JUXXZGWMARBFEH-SHQBLQIYSA-N
• XLogP: 3.75
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
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-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate (CID 59201602) is methyl N-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate is CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@](C)(OCCNC(=O)OC)c2cccc(Cl)c2)C1.

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

The InChIKey is JUXXZGWMARBFEH-SHQBLQIYSA-N. The full InChI is InChI=1S/C27H43ClN4O5/c1-27(21-6-4-8-23(28)17-21,37-15-11-30-26(34)35-3)22-7-5-12-32(19-22)25(33)31-24(18-29-2)16-20-9-13-36-14-10-20/h4,6,8,17,20,22,24,29H,5,7,9-16,18-19H2,1-3H3,(H,30,34)(H,31,33)/t22-,24+,27+/m1/s1.

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

methyl N-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate has a molecular weight of 539.12 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 59201602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).