(8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C30H42N6O8 — CID 25060622

About (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 25060622) has the molecular formula C30H42N6O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 25060622
• Molecular Formula: C30H42N6O8
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.31
• IUPAC Name: (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CC2(CC(c3ccc4c(c3)OCO4)=NO2)CN1C(=O)[C@@H](NC(=O)NC(C)C)C(C)(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C30H42N6O8/c1-7-8-18(23(37)25(31)38)33-26(39)20-13-30(12-19(35-44-30)17-9-10-21-22(11-17)43-15-42-21)14-36(20)27(40)24(29(4,5)6)34-28(41)32-16(2)3/h9-11,16,18,20,24H,7-8,12-15H2,1-6H3,(H2,31,38)(H,33,39)(H2,32,34,41)/t18-,20-,24+,30?/m0/s1
• InChIKey: CCTVQDZUXVBJKC-LSRLYYMWSA-N
• XLogP: 1.34
• TPSA: 190.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 25060622) is (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1CC2(CC(c3ccc4c(c3)OCO4)=NO2)CN1C(=O)[C@@H](NC(=O)NC(C)C)C(C)(C)C)C(=O)C(N)=O.

What is the InChIKey of (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is CCTVQDZUXVBJKC-LSRLYYMWSA-N. The full InChI is InChI=1S/C30H42N6O8/c1-7-8-18(23(37)25(31)38)33-26(39)20-13-30(12-19(35-44-30)17-9-10-21-22(11-17)43-15-42-21)14-36(20)27(40)24(29(4,5)6)34-28(41)32-16(2)3/h9-11,16,18,20,24H,7-8,12-15H2,1-6H3,(H2,31,38)(H,33,39)(H2,32,34,41)/t18-,20-,24+,30?/m0/s1.

What are the key properties of (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

(8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 614.70 g/mol, XLogP of 1.34, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(3S)-1-amino-1,2-dioxohexan-3-yl]-3-(1,3-benzodioxol-5-yl)-7-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 25060622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).