N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide

C30H40N6O2S — CID 73053577

About N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide

N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide (PubChem CID 73053577) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide.

Molecular Properties

• Compound Name: N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
• PubChem CID: 73053577
• Molecular Formula: C30H40N6O2S
• Molecular Weight: 548.76 g/mol
• Exact Mass: 548.29
• IUPAC Name: N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
• SMILES: CCCCC(=O)N(CCNC(=O)C(CS)CC1CCCC1)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H40N6O2S/c1-2-3-12-28(37)36(18-17-31-30(38)25(21-39)19-22-8-4-5-9-22)20-23-13-15-24(16-14-23)26-10-6-7-11-27(26)29-32-34-35-33-29/h6-7,10-11,13-16,22,25,39H,2-5,8-9,12,17-21H2,1H3,(H,31,38)(H,32,33,34,35)
• InChIKey: ZOTSBDJCNHLLNJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 103.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?

The IUPAC name of N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide (CID 73053577) is N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide.

What is the SMILES notation for N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?

The canonical SMILES for N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide is CCCCC(=O)N(CCNC(=O)C(CS)CC1CCCC1)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?

The InChIKey is ZOTSBDJCNHLLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2S/c1-2-3-12-28(37)36(18-17-31-30(38)25(21-39)19-22-8-4-5-9-22)20-23-13-15-24(16-14-23)26-10-6-7-11-27(26)29-32-34-35-33-29/h6-7,10-11,13-16,22,25,39H,2-5,8-9,12,17-21H2,1H3,(H,31,38)(H,32,33,34,35).

What are the key properties of N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?

N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide has a molecular weight of 548.76 g/mol, XLogP of 5.30, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide is sourced from PubChem (CID 73053577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).