(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

C38H53N5O7 — CID 123802313

About (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123802313) has the molecular formula C38H53N5O7 and a molecular weight of 691.87 g/mol. Its IUPAC name is (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123802313
• Molecular Formula: C38H53N5O7
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.39
• IUPAC Name: (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3ccc4c(c3)CCO4)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H53N5O7/c1-5-9-27(32(45)35(47)39-26-13-14-26)40-34(46)29-21-38(20-28(42-50-38)24-12-15-30-25(19-24)16-17-49-30)22-43(29)36(48)33(37(2,3)4)41-31(44)18-23-10-7-6-8-11-23/h12,15,19-20,23,26-27,29,33,42H,5-11,13-14,16-18,21-22H2,1-4H3,(H,39,47)(H,40,46)(H,41,44)/t27-,29-,33+,38+/m0/s1
• InChIKey: ZOXGASZJIBZDLQ-JFAONPLOSA-N
• XLogP: 3.47
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
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 (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The IUPAC name of (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123802313) is (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

What is the SMILES notation for (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The canonical SMILES for (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3ccc4c(c3)CCO4)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The InChIKey is ZOXGASZJIBZDLQ-JFAONPLOSA-N. The full InChI is InChI=1S/C38H53N5O7/c1-5-9-27(32(45)35(47)39-26-13-14-26)40-34(46)29-21-38(20-28(42-50-38)24-12-15-30-25(19-24)16-17-49-30)22-43(29)36(48)33(37(2,3)4)41-31(44)18-23-10-7-6-8-11-23/h12,15,19-20,23,26-27,29,33,42H,5-11,13-14,16-18,21-22H2,1-4H3,(H,39,47)(H,40,46)(H,41,44)/t27-,29-,33+,38+/m0/s1.

What are the key properties of (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 691.87 g/mol, XLogP of 3.47, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123802313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).