benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate

C27H32N4O7 — CID 145401591

About benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate

benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate (PubChem CID 145401591) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate
• PubChem CID: 145401591
• Molecular Formula: C27H32N4O7
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate
• SMILES: O=CC(CC1CCCNC1=O)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H32N4O7/c32-16-21(14-20-7-4-12-28-25(20)35)30-24(34)15-29-26(36)23(13-18-8-10-22(33)11-9-18)31-27(37)38-17-19-5-2-1-3-6-19/h1-3,5-6,8-11,16,20-21,23,33H,4,7,12-15,17H2,(H,28,35)(H,29,36)(H,30,34)(H,31,37)
• InChIKey: OPFJUYKUZSFQKQ-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate?

The IUPAC name of benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate (CID 145401591) is benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate is O=CC(CC1CCCNC1=O)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate?

The InChIKey is OPFJUYKUZSFQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O7/c32-16-21(14-20-7-4-12-28-25(20)35)30-24(34)15-29-26(36)23(13-18-8-10-22(33)11-9-18)31-27(37)38-17-19-5-2-1-3-6-19/h1-3,5-6,8-11,16,20-21,23,33H,4,7,12-15,17H2,(H,28,35)(H,29,36)(H,30,34)(H,31,37).

What are the key properties of benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate?

benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate has a molecular weight of 524.57 g/mol, XLogP of 0.95, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 145401591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).