(2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C28H32N4O4S — CID 15070995

About (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 15070995) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 15070995
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide
• SMILES: NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCSCc1ccccc1
• InChI: InChI=1S/C28H32N4O4S/c29-32-28(36)25(17-20-7-3-1-4-8-20)31-27(35)24(18-21-11-13-23(33)14-12-21)30-26(34)15-16-37-19-22-9-5-2-6-10-22/h1-14,24-25,33H,15-19,29H2,(H,30,34)(H,31,35)(H,32,36)/t24-,25-/m0/s1
• InChIKey: JBKITJXLFPEMEJ-DQEYMECFSA-N
• XLogP: 2.46
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 15070995) is (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide is NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCSCc1ccccc1.

What is the InChIKey of (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is JBKITJXLFPEMEJ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H32N4O4S/c29-32-28(36)25(17-20-7-3-1-4-8-20)31-27(35)24(18-21-11-13-23(33)14-12-21)30-26(34)15-16-37-19-22-9-5-2-6-10-22/h1-14,24-25,33H,15-19,29H2,(H,30,34)(H,31,35)(H,32,36)/t24-,25-/m0/s1.

What are the key properties of (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

(2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 520.66 g/mol, XLogP of 2.46, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-benzylsulfanylpropanoylamino)-N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 15070995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).