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

C30H30N4O4 — CID 16681897

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

(8S)-7-(2,2-diphenylacetyl)-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681897) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is (8S)-7-(2,2-diphenylacetyl)-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-7-(2,2-diphenylacetyl)-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 16681897
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: (8S)-7-(2,2-diphenylacetyl)-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1
• InChI: InChI=1S/C30H30N4O4/c1-2-26(35)32-23-15-9-14-22(16-23)24-17-30(38-33-24)18-25(28(31)36)34(19-30)29(37)27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-16,25,27H,2,17-19H2,1H3,(H2,31,36)(H,32,35)/t25-,30?/m0/s1
• InChIKey: ZHRLCEBUVKQWKZ-SUHMBNCMSA-N
• XLogP: 3.82
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (8S)-7-(2,2-diphenylacetyl)-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681897) is (8S)-7-(2,2-diphenylacetyl)-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

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

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

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

The InChIKey is ZHRLCEBUVKQWKZ-SUHMBNCMSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-2-26(35)32-23-15-9-14-22(16-23)24-17-30(38-33-24)18-25(28(31)36)34(19-30)29(37)27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-16,25,27H,2,17-19H2,1H3,(H2,31,36)(H,32,35)/t25-,30?/m0/s1.

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

(8S)-7-(2,2-diphenylacetyl)-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-7-(2,2-diphenylacetyl)-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).