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

C41H48ClN5O6 — CID 10212478

About benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]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]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 10212478) has the molecular formula C41H48ClN5O6 and a molecular weight of 742.32 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]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]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 10212478
• Molecular Formula: C41H48ClN5O6
• Molecular Weight: 742.32 g/mol
• Exact Mass: 741.33
• IUPAC Name: benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)N(Cc1ccc(Cl)cc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C41H48ClN5O6/c1-28(2)22-36(39(50)44-35(38(43)49)24-30-14-8-4-9-15-30)45-40(51)47(25-31-18-20-33(42)21-19-31)26-37(48)34(23-29-12-6-3-7-13-29)46-41(52)53-27-32-16-10-5-11-17-32/h3-21,28,34-37,48H,22-27H2,1-2H3,(H2,43,49)(H,44,50)(H,45,51)(H,46,52)/t34-,35-,36-,37+/m0/s1
• InChIKey: DXIHBNTXNMZSQB-MYOMABOUSA-N
• XLogP: 5.38
• TPSA: 163.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.32
LogP ≤ 5	5.38
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]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]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]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 10212478) is benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]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]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]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]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)N(Cc1ccc(Cl)cc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

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

The InChIKey is DXIHBNTXNMZSQB-MYOMABOUSA-N. The full InChI is InChI=1S/C41H48ClN5O6/c1-28(2)22-36(39(50)44-35(38(43)49)24-30-14-8-4-9-15-30)45-40(51)47(25-31-18-20-33(42)21-19-31)26-37(48)34(23-29-12-6-3-7-13-29)46-41(52)53-27-32-16-10-5-11-17-32/h3-21,28,34-37,48H,22-27H2,1-2H3,(H2,43,49)(H,44,50)(H,45,51)(H,46,52)/t34-,35-,36-,37+/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]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]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]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 742.32 g/mol, XLogP of 5.38, 18 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]-4-methyl-1-oxopentan-2-yl]carbamoyl-[(4-chlorophenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10212478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).