(2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid

C30H33N5O4S — CID 175713297

About (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175713297) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175713297
• Molecular Formula: C30H33N5O4S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.23
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: NN[C@@H](CSCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C30H33N5O4S/c31-35-27(19-40-18-21-11-5-2-6-12-21)29(37)33-25(16-22-17-32-24-14-8-7-13-23(22)24)28(36)34-26(30(38)39)15-20-9-3-1-4-10-20/h1-14,17,25-27,32,35H,15-16,18-19,31H2,(H,33,37)(H,34,36)(H,38,39)/t25-,26-,27-/m0/s1
• InChIKey: ADAAVWFXWQRTCI-QKDODKLFSA-N
• XLogP: 2.77
• TPSA: 149.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid (CID 175713297) is (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid is NN[C@@H](CSCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ADAAVWFXWQRTCI-QKDODKLFSA-N. The full InChI is InChI=1S/C30H33N5O4S/c31-35-27(19-40-18-21-11-5-2-6-12-21)29(37)33-25(16-22-17-32-24-14-8-7-13-23(22)24)28(36)34-26(30(38)39)15-20-9-3-1-4-10-20/h1-14,17,25-27,32,35H,15-16,18-19,31H2,(H,33,37)(H,34,36)(H,38,39)/t25-,26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 559.69 g/mol, XLogP of 2.77, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175713297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).