(2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide

C28H33N5O2 — CID 42540711

About (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42540711) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 42540711
• Molecular Formula: C28H33N5O2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.26
• IUPAC Name: (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)CCn1cncn1)CC2
• InChI: InChI=1S/C28H33N5O2/c34-26(12-16-33-21-29-20-31-33)32-17-13-28(14-18-32)19-25(28)27(35)30-15-11-24(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,20-21,24-25H,11-19H2,(H,30,35)/t25-/m1/s1
• InChIKey: RDFIJTSUMUAMPU-RUZDIDTESA-N
• XLogP: 3.64
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 42540711) is (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)CCn1cncn1)CC2.

What is the InChIKey of (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is RDFIJTSUMUAMPU-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33N5O2/c34-26(12-16-33-21-29-20-31-33)32-17-13-28(14-18-32)19-25(28)27(35)30-15-11-24(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,20-21,24-25H,11-19H2,(H,30,35)/t25-/m1/s1.

What are the key properties of (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42540711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).