benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate

C32H42N2O3 — CID 66859905

About benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate

benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate (PubChem CID 66859905) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate
• PubChem CID: 66859905
• Molecular Formula: C32H42N2O3
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.32
• IUPAC Name: benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate
• SMILES: C[C@H](CCCc1ccc(CCCCNC(=O)OCc2ccccc2)cc1)N[C@@H](C)[C@H](O)c1ccccc1
• InChI: InChI=1S/C32H42N2O3/c1-25(34-26(2)31(35)30-17-7-4-8-18-30)12-11-16-28-21-19-27(20-22-28)13-9-10-23-33-32(36)37-24-29-14-5-3-6-15-29/h3-8,14-15,17-22,25-26,31,34-35H,9-13,16,23-24H2,1-2H3,(H,33,36)/t25-,26+,31+/m1/s1
• InChIKey: LCFOZXNWQFMCOY-WQQNLHNWSA-N
• XLogP: 6.36
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate (CID 66859905) is benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate is C[C@H](CCCc1ccc(CCCCNC(=O)OCc2ccccc2)cc1)N[C@@H](C)[C@H](O)c1ccccc1.

What is the InChIKey of benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate?

The InChIKey is LCFOZXNWQFMCOY-WQQNLHNWSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-25(34-26(2)31(35)30-17-7-4-8-18-30)12-11-16-28-21-19-27(20-22-28)13-9-10-23-33-32(36)37-24-29-14-5-3-6-15-29/h3-8,14-15,17-22,25-26,31,34-35H,9-13,16,23-24H2,1-2H3,(H,33,36)/t25-,26+,31+/m1/s1.

What are the key properties of benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate?

benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate has a molecular weight of 502.70 g/mol, XLogP of 6.36, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate is sourced from PubChem (CID 66859905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).