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

C26H35N7O2S — CID 87165860

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

N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide (PubChem CID 87165860) has the molecular formula C26H35N7O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
• PubChem CID: 87165860
• Molecular Formula: C26H35N7O2S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.26
• IUPAC Name: N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
• SMILES: CCNC(=O)N(CCNC(=O)C(CS)CC(C)C)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H35N7O2S/c1-4-27-26(35)33(14-13-28-25(34)21(17-36)15-18(2)3)16-19-9-11-20(12-10-19)22-7-5-6-8-23(22)24-29-31-32-30-24/h5-12,18,21,36H,4,13-17H2,1-3H3,(H,27,35)(H,28,34)(H,29,30,31,32)
• InChIKey: QFVYWQUNTNZNLL-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 115.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
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-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide?

The IUPAC name of N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide (CID 87165860) is N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide.

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

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

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

The InChIKey is QFVYWQUNTNZNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2S/c1-4-27-26(35)33(14-13-28-25(34)21(17-36)15-18(2)3)16-19-9-11-20(12-10-19)22-7-5-6-8-23(22)24-29-31-32-30-24/h5-12,18,21,36H,4,13-17H2,1-3H3,(H,27,35)(H,28,34)(H,29,30,31,32).

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

N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide has a molecular weight of 509.68 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide is sourced from PubChem (CID 87165860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).