N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide

C30H43N7O2S — CID 87165909

About N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide

N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide (PubChem CID 87165909) has the molecular formula C30H43N7O2S and a molecular weight of 565.79 g/mol. Its IUPAC name is N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
• PubChem CID: 87165909
• Molecular Formula: C30H43N7O2S
• Molecular Weight: 565.79 g/mol
• Exact Mass: 565.32
• IUPAC Name: N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
• SMILES: CCCCCCNC(=O)N(CCNC(=O)C(CS)CC(C)C)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H43N7O2S/c1-4-5-6-9-16-32-30(39)37(18-17-31-29(38)25(21-40)19-22(2)3)20-23-12-14-24(15-13-23)26-10-7-8-11-27(26)28-33-35-36-34-28/h7-8,10-15,22,25,40H,4-6,9,16-21H2,1-3H3,(H,31,38)(H,32,39)(H,33,34,35,36)
• InChIKey: MIXZZHXKVNYQIJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 115.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.79
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide?

The IUPAC name of N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide (CID 87165909) is N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide.

What is the SMILES notation for N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide?

The canonical SMILES for N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide is CCCCCCNC(=O)N(CCNC(=O)C(CS)CC(C)C)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide?

The InChIKey is MIXZZHXKVNYQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O2S/c1-4-5-6-9-16-32-30(39)37(18-17-31-29(38)25(21-40)19-22(2)3)20-23-12-14-24(15-13-23)26-10-7-8-11-27(26)28-33-35-36-34-28/h7-8,10-15,22,25,40H,4-6,9,16-21H2,1-3H3,(H,31,38)(H,32,39)(H,33,34,35,36).

What are the key properties of N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide?

N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide has a molecular weight of 565.79 g/mol, XLogP of 5.33, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide is sourced from PubChem (CID 87165909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).