benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate

C31H35N5O4 — CID 118734293

About benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 118734293) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 118734293
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N
• InChI: InChI=1S/C31H35N5O4/c1-2-3-12-24(32)30(38)35-27-15-14-21(16-25(27)33)29(37)36-28(31(39)40-19-20-9-5-4-6-10-20)17-22-18-34-26-13-8-7-11-23(22)26/h4-11,13-16,18,24,28,34H,2-3,12,17,19,32-33H2,1H3,(H,35,38)(H,36,37)/t24-,28-/m0/s1
• InChIKey: LCOBAHRSJLHENC-CUBQBAPOSA-N
• XLogP: 4.29
• TPSA: 152.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 118734293) is benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N.

What is the InChIKey of benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is LCOBAHRSJLHENC-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-2-3-12-24(32)30(38)35-27-15-14-21(16-25(27)33)29(37)36-28(31(39)40-19-20-9-5-4-6-10-20)17-22-18-34-26-13-8-7-11-23(22)26/h4-11,13-16,18,24,28,34H,2-3,12,17,19,32-33H2,1H3,(H,35,38)(H,36,37)/t24-,28-/m0/s1.

What are the key properties of benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?

benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 541.65 g/mol, XLogP of 4.29, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 118734293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).