(8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C38H52ClN5O7 — CID 25062963

About (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 25062963) has the molecular formula C38H52ClN5O7 and a molecular weight of 726.31 g/mol. Its IUPAC name is (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 25062963
• Molecular Formula: C38H52ClN5O7
• Molecular Weight: 726.31 g/mol
• Exact Mass: 725.36
• IUPAC Name: (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CCC[C@@H](NC(=O)[C@@H]1CC2(CC(c3cc(Cl)cc4c3COC4)=NO2)CN1C(=O)[C@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H52ClN5O7/c1-5-9-28(32(46)35(48)40-25-12-13-25)41-34(47)30-18-38(17-29(43-51-38)26-16-24(39)15-23-19-50-20-27(23)26)21-44(30)36(49)33(37(2,3)4)42-31(45)14-22-10-7-6-8-11-22/h15-16,22,25,28,30,33H,5-14,17-21H2,1-4H3,(H,40,48)(H,41,47)(H,42,45)/t28-,30+,33+,38?/m1/s1
• InChIKey: QZVYZPTYDNBGBZ-XKQVUXBRSA-N
• XLogP: 4.47
• TPSA: 155.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.31
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 25062963) is (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC[C@@H](NC(=O)[C@@H]1CC2(CC(c3cc(Cl)cc4c3COC4)=NO2)CN1C(=O)[C@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is QZVYZPTYDNBGBZ-XKQVUXBRSA-N. The full InChI is InChI=1S/C38H52ClN5O7/c1-5-9-28(32(46)35(48)40-25-12-13-25)41-34(47)30-18-38(17-29(43-51-38)26-16-24(39)15-23-19-50-20-27(23)26)21-44(30)36(49)33(37(2,3)4)42-31(45)14-22-10-7-6-8-11-22/h15-16,22,25,28,30,33H,5-14,17-21H2,1-4H3,(H,40,48)(H,41,47)(H,42,45)/t28-,30+,33+,38?/m1/s1.

What are the key properties of (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

(8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 726.31 g/mol, XLogP of 4.47, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-3-(6-chloro-1,3-dihydro-2-benzofuran-4-yl)-7-[(2R)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 25062963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).