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

C29H29ClN4O4 — CID 54339456

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

(4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate (PubChem CID 54339456) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate.

Molecular Properties

• Compound Name: (4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate
• PubChem CID: 54339456
• Molecular Formula: C29H29ClN4O4
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.19
• IUPAC Name: (4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate
• SMILES: CC(Cc1ccccc1)(C(N)=O)N(C(=O)OCc1ccc(Cl)cc1)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H29ClN4O4/c1-29(27(32)36,16-19-7-3-2-4-8-19)34(28(37)38-18-20-11-13-22(30)14-12-20)26(35)24(31)15-21-17-33-25-10-6-5-9-23(21)25/h2-14,17,24,33H,15-16,18,31H2,1H3,(H2,32,36)/t24-,29?/m0/s1
• InChIKey: TXWYPYYVGJJFLP-CTLOQAHHSA-N
• XLogP: 4.34
• TPSA: 131.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate (CID 54339456) is (4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate.

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

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

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

The InChIKey is TXWYPYYVGJJFLP-CTLOQAHHSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-29(27(32)36,16-19-7-3-2-4-8-19)34(28(37)38-18-20-11-13-22(30)14-12-20)26(35)24(31)15-21-17-33-25-10-6-5-9-23(21)25/h2-14,17,24,33H,15-16,18,31H2,1H3,(H2,32,36)/t24-,29?/m0/s1.

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

(4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate has a molecular weight of 533.03 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 54339456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).