2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid

C28H32N4O6 — CID 140606386

About 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid

2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid (PubChem CID 140606386) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid
• PubChem CID: 140606386
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid
• SMILES: O=C(CCCCCCC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NC(C(=O)O)c1ccccc1)NO
• InChI: InChI=1S/C28H32N4O6/c33-24(31-38)14-6-1-2-7-15-25(34)32-17-22-20(19-12-8-9-13-21(19)29-22)16-23(32)27(35)30-26(28(36)37)18-10-4-3-5-11-18/h3-5,8-13,23,26,29,38H,1-2,6-7,14-17H2,(H,30,35)(H,31,33)(H,36,37)/t23-,26?/m0/s1
• InChIKey: FRDBRCOLMFXFCR-ZZHFZYNASA-N
• XLogP: 3.21
• TPSA: 151.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid?

The IUPAC name of 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid (CID 140606386) is 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid.

What is the SMILES notation for 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid?

The canonical SMILES for 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid is O=C(CCCCCCC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NC(C(=O)O)c1ccccc1)NO.

What is the InChIKey of 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid?

The InChIKey is FRDBRCOLMFXFCR-ZZHFZYNASA-N. The full InChI is InChI=1S/C28H32N4O6/c33-24(31-38)14-6-1-2-7-15-25(34)32-17-22-20(19-12-8-9-13-21(19)29-22)16-23(32)27(35)30-26(28(36)37)18-10-4-3-5-11-18/h3-5,8-13,23,26,29,38H,1-2,6-7,14-17H2,(H,30,35)(H,31,33)(H,36,37)/t23-,26?/m0/s1.

What are the key properties of 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid?

2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 520.59 g/mol, XLogP of 3.21, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 140606386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).