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

C31H44N6O6 — CID 58332046

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

(5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 58332046) has the molecular formula C31H44N6O6 and a molecular weight of 596.73 g/mol. Its IUPAC name is (5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 58332046
• Molecular Formula: C31H44N6O6
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.33
• IUPAC Name: (5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccccc3)=NO2)CN1C(=O)[C@@H](NC(=O)NCC)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C31H44N6O6/c1-6-11-21(24(38)27(40)33-20-14-15-20)34-26(39)23-17-31(16-22(36-43-31)19-12-9-8-10-13-19)18-37(23)28(41)25(30(3,4)5)35-29(42)32-7-2/h8-10,12-13,20-21,23,25H,6-7,11,14-18H2,1-5H3,(H,33,40)(H,34,39)(H2,32,35,42)/t21-,23-,25+,31+/m0/s1
• InChIKey: PWLDJYPIPMMXCG-FWAXOKFASA-N
• XLogP: 2.02
• TPSA: 158.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	2.02
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)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 58332046) is (5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

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

The canonical SMILES for (5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccccc3)=NO2)CN1C(=O)[C@@H](NC(=O)NCC)C(C)(C)C)C(=O)C(=O)NC1CC1.

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

The InChIKey is PWLDJYPIPMMXCG-FWAXOKFASA-N. The full InChI is InChI=1S/C31H44N6O6/c1-6-11-21(24(38)27(40)33-20-14-15-20)34-26(39)23-17-31(16-22(36-43-31)19-12-9-8-10-13-19)18-37(23)28(41)25(30(3,4)5)35-29(42)32-7-2/h8-10,12-13,20-21,23,25H,6-7,11,14-18H2,1-5H3,(H,33,40)(H,34,39)(H2,32,35,42)/t21-,23-,25+,31+/m0/s1.

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

(5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 58332046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).