(3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide

C25H28N6O3S2 — CID 170208233

About (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide

(3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide (PubChem CID 170208233) has the molecular formula C25H28N6O3S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide.

Molecular Properties

• Compound Name: (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide
• PubChem CID: 170208233
• Molecular Formula: C25H28N6O3S2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.17
• IUPAC Name: (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide
• SMILES: N/C(=C\N(N)[C@@H](CC(=O)NO)Cc1c[nH]c2ccccc12)CNS(=O)c1ccc(-c2ccccc2)s1
• InChI: InChI=1S/C25H28N6O3S2/c26-19(15-29-36(34)25-11-10-23(35-25)17-6-2-1-3-7-17)16-31(27)20(13-24(32)30-33)12-18-14-28-22-9-5-4-8-21(18)22/h1-11,14,16,20,28-29,33H,12-13,15,26-27H2,(H,30,32)/b19-16-/t20-,36?/m1/s1
• InChIKey: XZUOWJZTLCFZBK-REFHKCQNSA-N
• XLogP: 2.99
• TPSA: 149.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide?

The IUPAC name of (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide (CID 170208233) is (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide.

What is the SMILES notation for (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide?

The canonical SMILES for (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide is N/C(=C\N(N)[C@@H](CC(=O)NO)Cc1c[nH]c2ccccc12)CNS(=O)c1ccc(-c2ccccc2)s1.

What is the InChIKey of (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide?

The InChIKey is XZUOWJZTLCFZBK-REFHKCQNSA-N. The full InChI is InChI=1S/C25H28N6O3S2/c26-19(15-29-36(34)25-11-10-23(35-25)17-6-2-1-3-7-17)16-31(27)20(13-24(32)30-33)12-18-14-28-22-9-5-4-8-21(18)22/h1-11,14,16,20,28-29,33H,12-13,15,26-27H2,(H,30,32)/b19-16-/t20-,36?/m1/s1.

What are the key properties of (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide?

(3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide has a molecular weight of 524.67 g/mol, XLogP of 2.99, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 170208233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).