methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate

C28H38ClN3O5 — CID 59378394

About methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate

methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (PubChem CID 59378394) has the molecular formula C28H38ClN3O5 and a molecular weight of 532.08 g/mol. Its IUPAC name is methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• PubChem CID: 59378394
• Molecular Formula: C28H38ClN3O5
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.25
• IUPAC Name: methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• SMILES: CN[C@H](CNC(=O)c1ccc(C)c([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)c1)C[C@H]1CCCOC1
• InChI: InChI=1S/C28H38ClN3O5/c1-19-9-10-22(27(33)32-17-24(30-2)14-20-6-5-12-36-18-20)16-25(19)26(21-7-4-8-23(29)15-21)37-13-11-31-28(34)35-3/h4,7-10,15-16,20,24,26,30H,5-6,11-14,17-18H2,1-3H3,(H,31,34)(H,32,33)/t20-,24+,26+/m1/s1
• InChIKey: XOGCIPCYCLERJR-PSUQPPDWSA-N
• XLogP: 4.24
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	4.24
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-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (CID 59378394) is methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is CN[C@H](CNC(=O)c1ccc(C)c([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)c1)C[C@H]1CCCOC1.

What is the InChIKey of methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The InChIKey is XOGCIPCYCLERJR-PSUQPPDWSA-N. The full InChI is InChI=1S/C28H38ClN3O5/c1-19-9-10-22(27(33)32-17-24(30-2)14-20-6-5-12-36-18-20)16-25(19)26(21-7-4-8-23(29)15-21)37-13-11-31-28(34)35-3/h4,7-10,15-16,20,24,26,30H,5-6,11-14,17-18H2,1-3H3,(H,31,34)(H,32,33)/t20-,24+,26+/m1/s1.

What are the key properties of methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate has a molecular weight of 532.08 g/mol, XLogP of 4.24, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is sourced from PubChem (CID 59378394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).