benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C45H49N5O6 — CID 10190666

About benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 10190666) has the molecular formula C45H49N5O6 and a molecular weight of 755.92 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 10190666
• Molecular Formula: C45H49N5O6
• Molecular Weight: 755.92 g/mol
• Exact Mass: 755.37
• IUPAC Name: benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C45H49N5O6/c46-42(52)39(29-35-20-10-3-11-21-35)47-43(53)40(30-36-22-12-4-13-23-36)48-44(54)50(27-26-33-16-6-1-7-17-33)31-41(51)38(28-34-18-8-2-9-19-34)49-45(55)56-32-37-24-14-5-15-25-37/h1-25,38-41,51H,26-32H2,(H2,46,52)(H,47,53)(H,48,54)(H,49,55)/t38-,39-,40-,41+/m0/s1
• InChIKey: UTKNQJZKSCDGIN-SXXQQZPASA-N
• XLogP: 4.96
• TPSA: 163.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.92
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 10190666) is benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is UTKNQJZKSCDGIN-SXXQQZPASA-N. The full InChI is InChI=1S/C45H49N5O6/c46-42(52)39(29-35-20-10-3-11-21-35)47-43(53)40(30-36-22-12-4-13-23-36)48-44(54)50(27-26-33-16-6-1-7-17-33)31-41(51)38(28-34-18-8-2-9-19-34)49-45(55)56-32-37-24-14-5-15-25-37/h1-25,38-41,51H,26-32H2,(H2,46,52)(H,47,53)(H,48,54)(H,49,55)/t38-,39-,40-,41+/m0/s1.

What are the key properties of benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 755.92 g/mol, XLogP of 4.96, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10190666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).