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

C34H48ClN5O6 — CID 123792466

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

(5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123792466) has the molecular formula C34H48ClN5O6 and a molecular weight of 658.24 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123792466
• Molecular Formula: C34H48ClN5O6
• Molecular Weight: 658.24 g/mol
• Exact Mass: 657.33
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-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)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C34H48ClN5O6/c1-8-10-23(27(42)30(44)36-22-13-14-22)37-29(43)25-17-34(16-24(39-46-34)20-11-9-12-21(35)15-20)19-40(25)31(45)28(33(5,6)7)38-26(41)18-32(2,3)4/h9,11-12,15-16,22-23,25,28,39H,8,10,13-14,17-19H2,1-7H3,(H,36,44)(H,37,43)(H,38,41)/t23-,25-,28+,34+/m0/s1
• InChIKey: OSXDUTLCKBKYDP-CYKARRBKSA-N
• XLogP: 3.66
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.24
LogP ≤ 5	3.66
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)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The IUPAC name of (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123792466) is (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

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

The canonical SMILES for (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-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)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.

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

The InChIKey is OSXDUTLCKBKYDP-CYKARRBKSA-N. The full InChI is InChI=1S/C34H48ClN5O6/c1-8-10-23(27(42)30(44)36-22-13-14-22)37-29(43)25-17-34(16-24(39-46-34)20-11-9-12-21(35)15-20)19-40(25)31(45)28(33(5,6)7)38-26(41)18-32(2,3)4/h9,11-12,15-16,22-23,25,28,39H,8,10,13-14,17-19H2,1-7H3,(H,36,44)(H,37,43)(H,38,41)/t23-,25-,28+,34+/m0/s1.

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

(5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 658.24 g/mol, XLogP of 3.66, 11 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)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123792466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).