(4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C36H34N4O5 — CID 54310416

About (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

(4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 54310416) has the molecular formula C36H34N4O5 and a molecular weight of 602.69 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 54310416
• Molecular Formula: C36H34N4O5
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.25
• IUPAC Name: (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(Cc1ccccc1)(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccc(C(=O)c2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C36H34N4O5/c1-36(34(37)43,21-24-10-4-2-5-11-24)40-33(42)31(20-28-22-38-30-15-9-8-14-29(28)30)39-35(44)45-23-25-16-18-27(19-17-25)32(41)26-12-6-3-7-13-26/h2-19,22,31,38H,20-21,23H2,1H3,(H2,37,43)(H,39,44)(H,40,42)/t31-,36?/m0/s1
• InChIKey: SKMDLFUTKXDUAG-BRKUKBBPSA-N
• XLogP: 4.84
• TPSA: 143.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 54310416) is (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CC(Cc1ccccc1)(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccc(C(=O)c2ccccc2)cc1)C(N)=O.

What is the InChIKey of (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is SKMDLFUTKXDUAG-BRKUKBBPSA-N. The full InChI is InChI=1S/C36H34N4O5/c1-36(34(37)43,21-24-10-4-2-5-11-24)40-33(42)31(20-28-22-38-30-15-9-8-14-29(28)30)39-35(44)45-23-25-16-18-27(19-17-25)32(41)26-12-6-3-7-13-26/h2-19,22,31,38H,20-21,23H2,1H3,(H2,37,43)(H,39,44)(H,40,42)/t31-,36?/m0/s1.

What are the key properties of (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

(4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 602.69 g/mol, XLogP of 4.84, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzoylphenyl)methyl N-[(2S)-1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54310416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).