benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C29H32N4O7 — CID 7073166

About benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 7073166) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 7073166
• Molecular Formula: C29H32N4O7
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.23
• IUPAC Name: benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: NC(=O)CNC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H32N4O7/c30-26(35)16-31-27(36)24(15-20-11-13-23(14-12-20)39-18-21-7-3-1-4-8-21)32-28(37)25(17-34)33-29(38)40-19-22-9-5-2-6-10-22/h1-14,24-25,34H,15-19H2,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)/t24-,25+/m1/s1
• InChIKey: IJBJZNHVCMJTNM-RPBOFIJWSA-N
• XLogP: 1.18
• TPSA: 169.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 7073166) is benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is NC(=O)CNC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is IJBJZNHVCMJTNM-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H32N4O7/c30-26(35)16-31-27(36)24(15-20-11-13-23(14-12-20)39-18-21-7-3-1-4-8-21)32-28(37)25(17-34)33-29(38)40-19-22-9-5-2-6-10-22/h1-14,24-25,34H,15-19H2,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)/t24-,25+/m1/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 548.60 g/mol, XLogP of 1.18, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 7073166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).