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

C35H35N5O4 — CID 155523459

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

benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 155523459) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 155523459
• Molecular Formula: C35H35N5O4
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.27
• IUPAC Name: benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: N[C@@H](CCc1ccccc1)C(=O)NNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C35H35N5O4/c36-30(20-15-24-9-3-1-4-10-24)34(42)40-39-28-18-16-26(17-19-28)33(41)38-32(35(43)44-23-25-11-5-2-6-12-25)21-27-22-37-31-14-8-7-13-29(27)31/h1-14,16-19,22,30,32,37,39H,15,20-21,23,36H2,(H,38,41)(H,40,42)/t30-,32-/m0/s1
• InChIKey: PUXBRTPTSSVXFL-CDZUIXILSA-N
• XLogP: 4.66
• TPSA: 138.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 155523459) is benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

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

The canonical SMILES for benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is N[C@@H](CCc1ccccc1)C(=O)NNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1.

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

The InChIKey is PUXBRTPTSSVXFL-CDZUIXILSA-N. The full InChI is InChI=1S/C35H35N5O4/c36-30(20-15-24-9-3-1-4-10-24)34(42)40-39-28-18-16-26(17-19-28)33(41)38-32(35(43)44-23-25-11-5-2-6-12-25)21-27-22-37-31-14-8-7-13-29(27)31/h1-14,16-19,22,30,32,37,39H,15,20-21,23,36H2,(H,38,41)(H,40,42)/t30-,32-/m0/s1.

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

benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 589.70 g/mol, XLogP of 4.66, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 155523459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).