4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide

C29H34N4O5 — CID 58343235

About 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide

4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide (PubChem CID 58343235) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide
• PubChem CID: 58343235
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide
• SMILES: CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)CCCN(O)C(=O)NCc3cccnc3)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C29H34N4O5/c1-3-21-8-10-23(11-9-21)24-12-14-25(15-13-24)28(36)32-27(20(2)34)26(35)7-5-17-33(38)29(37)31-19-22-6-4-16-30-18-22/h4,6,8-16,18,20,27,34,38H,3,5,7,17,19H2,1-2H3,(H,31,37)(H,32,36)/t20-,27+/m1/s1
• InChIKey: FKBPHAZUBHGHIK-HRFSGMKKSA-N
• XLogP: 3.74
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide?

The IUPAC name of 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide (CID 58343235) is 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide.

What is the SMILES notation for 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide?

The canonical SMILES for 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide is CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)CCCN(O)C(=O)NCc3cccnc3)[C@@H](C)O)cc2)cc1.

What is the InChIKey of 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide?

The InChIKey is FKBPHAZUBHGHIK-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-3-21-8-10-23(11-9-21)24-12-14-25(15-13-24)28(36)32-27(20(2)34)26(35)7-5-17-33(38)29(37)31-19-22-6-4-16-30-18-22/h4,6,8-16,18,20,27,34,38H,3,5,7,17,19H2,1-2H3,(H,31,37)(H,32,36)/t20-,27+/m1/s1.

What are the key properties of 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide?

4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide has a molecular weight of 518.61 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide is sourced from PubChem (CID 58343235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).