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

C40H49ClN6O6 — CID 123700954

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

(5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123700954) has the molecular formula C40H49ClN6O6 and a molecular weight of 745.32 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-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-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123700954
• Molecular Formula: C40H49ClN6O6
• Molecular Weight: 745.32 g/mol
• Exact Mass: 744.34
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-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)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)Nc1cccc(C#N)c1
• InChI: InChI=1S/C40H49ClN6O6/c1-5-11-30(34(49)37(51)43-29-17-9-14-26(18-29)23-42)44-36(50)32-22-40(21-31(46-53-40)27-15-10-16-28(41)20-27)24-47(32)38(52)35(39(2,3)4)45-33(48)19-25-12-7-6-8-13-25/h9-10,14-18,20-21,25,30,32,35,46H,5-8,11-13,19,22,24H2,1-4H3,(H,43,51)(H,44,50)(H,45,48)/t30-,32-,35+,40+/m0/s1
• InChIKey: AILVARZZGKKNSM-LAGHRTCWSA-N
• XLogP: 5.42
• TPSA: 169.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.32
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-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-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123700954) is (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-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-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-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-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-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)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)Nc1cccc(C#N)c1.

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

The InChIKey is AILVARZZGKKNSM-LAGHRTCWSA-N. The full InChI is InChI=1S/C40H49ClN6O6/c1-5-11-30(34(49)37(51)43-29-17-9-14-26(18-29)23-42)44-36(50)32-22-40(21-31(46-53-40)27-15-10-16-28(41)20-27)24-47(32)38(52)35(39(2,3)4)45-33(48)19-25-12-7-6-8-13-25/h9-10,14-18,20-21,25,30,32,35,46H,5-8,11-13,19,22,24H2,1-4H3,(H,43,51)(H,44,50)(H,45,48)/t30-,32-,35+,40+/m0/s1.

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

(5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 745.32 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(3-cyanoanilino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123700954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).