(5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C41H60N4O7 — CID 123381710

About (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 123381710) has the molecular formula C41H60N4O7 and a molecular weight of 720.95 g/mol. Its IUPAC name is (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 123381710
• Molecular Formula: C41H60N4O7
• Molecular Weight: 720.95 g/mol
• Exact Mass: 720.45
• IUPAC Name: (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OCC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H]1C[C@H]1C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC
• InChI: InChI=1S/C41H60N4O7/c1-9-15-30(34(47)33(46)10-2)42-38(49)32-22-41(21-31(44-52-41)27-18-24(4)35(51-11-3)25(5)19-27)23-45(32)39(50)36(40(6,7)8)43-37(48)29-20-28(29)26-16-13-12-14-17-26/h18-19,26,28-30,32,36H,9-17,20-23H2,1-8H3,(H,42,49)(H,43,48)/t28-,29+,30-,32-,36+,41+/m0/s1
• InChIKey: IOJJZUXHXKUVJT-AKYVUOMLSA-N
• XLogP: 5.75
• TPSA: 143.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.95
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 123381710) is (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OCC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H]1C[C@H]1C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC.

What is the InChIKey of (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is IOJJZUXHXKUVJT-AKYVUOMLSA-N. The full InChI is InChI=1S/C41H60N4O7/c1-9-15-30(34(47)33(46)10-2)42-38(49)32-22-41(21-31(44-52-41)27-18-24(4)35(51-11-3)25(5)19-27)23-45(32)39(50)36(40(6,7)8)43-37(48)29-20-28(29)26-16-13-12-14-17-26/h18-19,26,28-30,32,36H,9-17,20-23H2,1-8H3,(H,42,49)(H,43,48)/t28-,29+,30-,32-,36+,41+/m0/s1.

What are the key properties of (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

(5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 720.95 g/mol, XLogP of 5.75, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-7-[(2S)-2-[[(1R,2S)-2-cyclohexylcyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-5,6-dioxooctan-4-yl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 123381710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).