benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate

C38H35N3O5 — CID 71518362

About benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate

benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 71518362) has the molecular formula C38H35N3O5 and a molecular weight of 613.71 g/mol. Its IUPAC name is benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 71518362
• Molecular Formula: C38H35N3O5
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.26
• IUPAC Name: benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate
• SMILES: O=C(N[C@H](C(=O)Nc1cc(C(O)CNCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C38H35N3O5/c42-34(25-39-24-27-13-5-1-6-14-27)31-21-22-32(36(43)30-19-11-4-12-20-30)33(23-31)40-37(44)35(29-17-9-3-10-18-29)41-38(45)46-26-28-15-7-2-8-16-28/h1-23,34-35,39,42H,24-26H2,(H,40,44)(H,41,45)/t34?,35-/m0/s1
• InChIKey: DZUXVCBPFLNAAX-HTIIIDOHSA-N
• XLogP: 6.35
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate (CID 71518362) is benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate is O=C(N[C@H](C(=O)Nc1cc(C(O)CNCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is DZUXVCBPFLNAAX-HTIIIDOHSA-N. The full InChI is InChI=1S/C38H35N3O5/c42-34(25-39-24-27-13-5-1-6-14-27)31-21-22-32(36(43)30-19-11-4-12-20-30)33(23-31)40-37(44)35(29-17-9-3-10-18-29)41-38(45)46-26-28-15-7-2-8-16-28/h1-23,34-35,39,42H,24-26H2,(H,40,44)(H,41,45)/t34?,35-/m0/s1.

What are the key properties of benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate?

benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 613.71 g/mol, XLogP of 6.35, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 71518362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).