4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid

C27H40N4O4S — CID 167356786

About 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid

4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid (PubChem CID 167356786) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid
• PubChem CID: 167356786
• Molecular Formula: C27H40N4O4S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.28
• IUPAC Name: 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid
• SMILES: CCCCCCCCC(=O)N[C@@H](Cc1nnc(-c2ccc(C(=O)O)cc2)s1)C(=O)NCCCCCC
• InChI: InChI=1S/C27H40N4O4S/c1-3-5-7-9-10-11-13-23(32)29-22(25(33)28-18-12-8-6-4-2)19-24-30-31-26(36-24)20-14-16-21(17-15-20)27(34)35/h14-17,22H,3-13,18-19H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)/t22-/m0/s1
• InChIKey: GEHJWVPWGFSXMG-QFIPXVFZSA-N
• XLogP: 5.38
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid (CID 167356786) is 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid is CCCCCCCCC(=O)N[C@@H](Cc1nnc(-c2ccc(C(=O)O)cc2)s1)C(=O)NCCCCCC.

What is the InChIKey of 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid?

The InChIKey is GEHJWVPWGFSXMG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-3-5-7-9-10-11-13-23(32)29-22(25(33)28-18-12-8-6-4-2)19-24-30-31-26(36-24)20-14-16-21(17-15-20)27(34)35/h14-17,22H,3-13,18-19H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)/t22-/m0/s1.

What are the key properties of 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid?

4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid has a molecular weight of 516.71 g/mol, XLogP of 5.38, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid is sourced from PubChem (CID 167356786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).