methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C28H45ClN4O5 — CID 59201492

About methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 59201492) has the molecular formula C28H45ClN4O5 and a molecular weight of 553.14 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 59201492
• Molecular Formula: C28H45ClN4O5
• Molecular Weight: 553.14 g/mol
• Exact Mass: 552.31
• IUPAC Name: methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CNC[C@H](C[C@H]1CCC(C)(C)OC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C28H45ClN4O5/c1-28(2)11-10-20(19-38-28)15-24(17-30-3)32-26(34)33-13-6-8-22(18-33)25(21-7-5-9-23(29)16-21)37-14-12-31-27(35)36-4/h5,7,9,16,20,22,24-25,30H,6,8,10-15,17-19H2,1-4H3,(H,31,35)(H,32,34)/t20-,22-,24+,25+/m1/s1
• InChIKey: MDSCCSSXRJJPGY-KAKDDGLXSA-N
• XLogP: 4.36
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.14
LogP ≤ 5	4.36
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)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 59201492) is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNC[C@H](C[C@H]1CCC(C)(C)OC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1.

What is the InChIKey of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is MDSCCSSXRJJPGY-KAKDDGLXSA-N. The full InChI is InChI=1S/C28H45ClN4O5/c1-28(2)11-10-20(19-38-28)15-24(17-30-3)32-26(34)33-13-6-8-22(18-33)25(21-7-5-9-23(29)16-21)37-14-12-31-27(35)36-4/h5,7,9,16,20,22,24-25,30H,6,8,10-15,17-19H2,1-4H3,(H,31,35)(H,32,34)/t20-,22-,24+,25+/m1/s1.

What are the key properties of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 553.14 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 59201492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).