cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate

C33H42N4O5 — CID 15941545

About cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate

cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate (PubChem CID 15941545) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate
• PubChem CID: 15941545
• Molecular Formula: C33H42N4O5
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.32
• IUPAC Name: cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate
• SMILES: O=C(CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1CN[C@H](C(=O)OC1CCCC1)c1ccccc1)NO
• InChI: InChI=1S/C33H42N4O5/c38-29(36-41)18-6-1-2-7-19-30(39)37-21-20-26-25-16-10-11-17-27(25)35-32(26)28(37)22-34-31(23-12-4-3-5-13-23)33(40)42-24-14-8-9-15-24/h3-5,10-13,16-17,24,28,31,34-35,41H,1-2,6-9,14-15,18-22H2,(H,36,38)/t28?,31-/m0/s1
• InChIKey: XUVIVJIZNSMTMG-JFINJBMXSA-N
• XLogP: 5.26
• TPSA: 123.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate?

The IUPAC name of cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate (CID 15941545) is cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate.

What is the SMILES notation for cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate?

The canonical SMILES for cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate is O=C(CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1CN[C@H](C(=O)OC1CCCC1)c1ccccc1)NO.

What is the InChIKey of cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate?

The InChIKey is XUVIVJIZNSMTMG-JFINJBMXSA-N. The full InChI is InChI=1S/C33H42N4O5/c38-29(36-41)18-6-1-2-7-19-30(39)37-21-20-26-25-16-10-11-17-27(25)35-32(26)28(37)22-34-31(23-12-4-3-5-13-23)33(40)42-24-14-8-9-15-24/h3-5,10-13,16-17,24,28,31,34-35,41H,1-2,6-9,14-15,18-22H2,(H,36,38)/t28?,31-/m0/s1.

What are the key properties of cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate?

cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate has a molecular weight of 574.72 g/mol, XLogP of 5.26, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate is sourced from PubChem (CID 15941545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).