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

C37H52ClN5O6 — CID 123750501

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

(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123750501) has the molecular formula C37H52ClN5O6 and a molecular weight of 698.31 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123750501
• Molecular Formula: C37H52ClN5O6
• Molecular Weight: 698.31 g/mol
• Exact Mass: 697.36
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-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(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H52ClN5O6/c1-5-11-27(31(45)34(47)39-26-16-17-26)40-33(46)29-21-37(20-28(42-49-37)24-14-10-15-25(38)19-24)22-43(29)35(48)32(36(2,3)4)41-30(44)18-23-12-8-6-7-9-13-23/h10,14-15,19-20,23,26-27,29,32,42H,5-9,11-13,16-18,21-22H2,1-4H3,(H,39,47)(H,40,46)(H,41,44)/t27-,29-,32+,37+/m0/s1
• InChIKey: RZXCFRPIWZMLDJ-MHEGEYRXSA-N
• XLogP: 4.58
• 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	698.31
LogP ≤ 5	4.58
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)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The IUPAC name of (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123750501) is (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

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

The canonical SMILES for (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-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(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

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

The InChIKey is RZXCFRPIWZMLDJ-MHEGEYRXSA-N. The full InChI is InChI=1S/C37H52ClN5O6/c1-5-11-27(31(45)34(47)39-26-16-17-26)40-33(46)29-21-37(20-28(42-49-37)24-14-10-15-25(38)19-24)22-43(29)35(48)32(36(2,3)4)41-30(44)18-23-12-8-6-7-9-13-23/h10,14-15,19-20,23,26-27,29,32,42H,5-9,11-13,16-18,21-22H2,1-4H3,(H,39,47)(H,40,46)(H,41,44)/t27-,29-,32+,37+/m0/s1.

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

(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 698.31 g/mol, XLogP of 4.58, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123750501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).