(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

C37H52FN5O6 — CID 123921011

About (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123921011) has the molecular formula C37H52FN5O6 and a molecular weight of 681.85 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-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123921011
• Molecular Formula: C37H52FN5O6
• Molecular Weight: 681.85 g/mol
• Exact Mass: 681.39
• IUPAC Name: (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(4-fluoro-3-methylphenyl)-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(c3ccc(F)c(C)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H52FN5O6/c1-6-10-27(31(45)34(47)39-25-14-15-25)40-33(46)29-20-37(19-28(42-49-37)24-13-16-26(38)22(2)17-24)21-43(29)35(48)32(36(3,4)5)41-30(44)18-23-11-8-7-9-12-23/h13,16-17,19,23,25,27,29,32,42H,6-12,14-15,18,20-21H2,1-5H3,(H,39,47)(H,40,46)(H,41,44)/t27-,29-,32+,37+/m0/s1
• InChIKey: ZQQOXFLCKNDLKT-MHEGEYRXSA-N
• XLogP: 3.98
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.85
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123921011) is (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-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(c3ccc(F)c(C)c3)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-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The InChIKey is ZQQOXFLCKNDLKT-MHEGEYRXSA-N. The full InChI is InChI=1S/C37H52FN5O6/c1-6-10-27(31(45)34(47)39-25-14-15-25)40-33(46)29-20-37(19-28(42-49-37)24-13-16-26(38)22(2)17-24)21-43(29)35(48)32(36(3,4)5)41-30(44)18-23-11-8-7-9-12-23/h13,16-17,19,23,25,27,29,32,42H,6-12,14-15,18,20-21H2,1-5H3,(H,39,47)(H,40,46)(H,41,44)/t27-,29-,32+,37+/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-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 681.85 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 7 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-(4-fluoro-3-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123921011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).