(8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C34H38N4O4 — CID 16681941

About (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681941) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 16681941
• Molecular Formula: C34H38N4O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.29
• IUPAC Name: (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
• InChI: InChI=1S/C34H38N4O4/c1-2-3-6-18-31(39)36-27-17-11-16-26(19-27)29-21-34(42-37-29)22-30(33(35)41)38(23-34)32(40)20-28(24-12-7-4-8-13-24)25-14-9-5-10-15-25/h4-5,7-17,19,28,30H,2-3,6,18,20-23H2,1H3,(H2,35,41)(H,36,39)/t30-,34?/m0/s1
• InChIKey: LIHUZHVUFUNENZ-LUWJBUJKSA-N
• XLogP: 5.38
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681941) is (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1.

What is the InChIKey of (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is LIHUZHVUFUNENZ-LUWJBUJKSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-2-3-6-18-31(39)36-27-17-11-16-26(19-27)29-21-34(42-37-29)22-30(33(35)41)38(23-34)32(40)20-28(24-12-7-4-8-13-24)25-14-9-5-10-15-25/h4-5,7-17,19,28,30H,2-3,6,18,20-23H2,1H3,(H2,35,41)(H,36,39)/t30-,34?/m0/s1.

What are the key properties of (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

(8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).