methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C28H45ClN4O5 — CID 58011570

About methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 58011570) has the molecular formula C28H45ClN4O5 and a molecular weight of 553.14 g/mol. Its IUPAC name is methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 58011570
• Molecular Formula: C28H45ClN4O5
• Molecular Weight: 553.14 g/mol
• Exact Mass: 552.31
• IUPAC Name: methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CCN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2C)C1)C[C@H]1CCCOC1
• InChI: InChI=1S/C28H45ClN4O5/c1-4-30-24(15-21-7-6-13-37-19-21)17-32-27(34)33-12-5-8-22(18-33)26(38-14-11-31-28(35)36-3)25-16-23(29)10-9-20(25)2/h9-10,16,21-22,24,26,30H,4-8,11-15,17-19H2,1-3H3,(H,31,35)(H,32,34)/t21-,22-,24+,26-/m1/s1
• InChIKey: LFSBFWNLORCQNV-WUUJFSMWSA-N
• XLogP: 4.28
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.14
LogP ≤ 5	4.28
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-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 58011570) is methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CCN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2C)C1)C[C@H]1CCCOC1.

What is the InChIKey of methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is LFSBFWNLORCQNV-WUUJFSMWSA-N. The full InChI is InChI=1S/C28H45ClN4O5/c1-4-30-24(15-21-7-6-13-37-19-21)17-32-27(34)33-12-5-8-22(18-33)26(38-14-11-31-28(35)36-3)25-16-23(29)10-9-20(25)2/h9-10,16,21-22,24,26,30H,4-8,11-15,17-19H2,1-3H3,(H,31,35)(H,32,34)/t21-,22-,24+,26-/m1/s1.

What are the key properties of methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 553.14 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 58011570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).