methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C26H41ClN4O5 — CID 68712609

About methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 68712609) has the molecular formula C26H41ClN4O5 and a molecular weight of 525.09 g/mol. Its IUPAC name is methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 68712609
• Molecular Formula: C26H41ClN4O5
• Molecular Weight: 525.09 g/mol
• Exact Mass: 524.28
• IUPAC Name: methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CNC[C@@H](NC(=O)N1CCC[C@@H](C(OCCNC(=O)OC)c2cccc(Cl)c2)C1)[C@H](O)C1CCCC1
• InChI: InChI=1S/C26H41ClN4O5/c1-28-16-22(23(32)18-7-3-4-8-18)30-25(33)31-13-6-10-20(17-31)24(19-9-5-11-21(27)15-19)36-14-12-29-26(34)35-2/h5,9,11,15,18,20,22-24,28,32H,3-4,6-8,10,12-14,16-17H2,1-2H3,(H,29,34)(H,30,33)/t20-,22-,23-,24?/m1/s1
• InChIKey: ARMZRFJFYJHMAK-WEROFJHNSA-N
• XLogP: 3.31
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.09
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
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-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 68712609) is methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNC[C@@H](NC(=O)N1CCC[C@@H](C(OCCNC(=O)OC)c2cccc(Cl)c2)C1)[C@H](O)C1CCCC1.

What is the InChIKey of methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is ARMZRFJFYJHMAK-WEROFJHNSA-N. The full InChI is InChI=1S/C26H41ClN4O5/c1-28-16-22(23(32)18-7-3-4-8-18)30-25(33)31-13-6-10-20(17-31)24(19-9-5-11-21(27)15-19)36-14-12-29-26(34)35-2/h5,9,11,15,18,20,22-24,28,32H,3-4,6-8,10,12-14,16-17H2,1-2H3,(H,29,34)(H,30,33)/t20-,22-,23-,24?/m1/s1.

What are the key properties of methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 525.09 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 68712609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).