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

C32H43ClF2N6O5 — CID 123324121

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

(3S,5R)-8-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3,3-dimethylbutanoyl]-2,7-diazaspiro[4.4]non-7-ene-3-carboxamide (PubChem CID 123324121) has the molecular formula C32H43ClF2N6O5 and a molecular weight of 665.18 g/mol. Its IUPAC name is (3S,5R)-8-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3,3-dimethylbutanoyl]-2,7-diazaspiro[4.4]non-7-ene-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-8-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3,3-dimethylbutanoyl]-2,7-diazaspiro[4.4]non-7-ene-3-carboxamide
• PubChem CID: 123324121
• Molecular Formula: C32H43ClF2N6O5
• Molecular Weight: 665.18 g/mol
• Exact Mass: 664.30
• IUPAC Name: (3S,5R)-8-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3,3-dimethylbutanoyl]-2,7-diazaspiro[4.4]non-7-ene-3-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN=C(c3cccc(Cl)c3)C2)CN1C(=O)[C@@H](NC(=O)NCC(F)F)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C32H43ClF2N6O5/c1-5-7-21(25(42)28(44)38-20-10-11-20)39-27(43)23-14-32(13-22(37-16-32)18-8-6-9-19(33)12-18)17-41(23)29(45)26(31(2,3)4)40-30(46)36-15-24(34)35/h6,8-9,12,20-21,23-24,26H,5,7,10-11,13-17H2,1-4H3,(H,38,44)(H,39,43)(H2,36,40,46)/t21-,23-,26+,32-/m0/s1
• InChIKey: CQZOOUVKRUFSRV-ALBRYDNZSA-N
• XLogP: 3.23
• TPSA: 149.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.18
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-8-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3,3-dimethylbutanoyl]-2,7-diazaspiro[4.4]non-7-ene-3-carboxamide (CID 123324121) is (3S,5R)-8-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3,3-dimethylbutanoyl]-2,7-diazaspiro[4.4]non-7-ene-3-carboxamide.

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

The canonical SMILES for (3S,5R)-8-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3,3-dimethylbutanoyl]-2,7-diazaspiro[4.4]non-7-ene-3-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN=C(c3cccc(Cl)c3)C2)CN1C(=O)[C@@H](NC(=O)NCC(F)F)C(C)(C)C)C(=O)C(=O)NC1CC1.

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

The InChIKey is CQZOOUVKRUFSRV-ALBRYDNZSA-N. The full InChI is InChI=1S/C32H43ClF2N6O5/c1-5-7-21(25(42)28(44)38-20-10-11-20)39-27(43)23-14-32(13-22(37-16-32)18-8-6-9-19(33)12-18)17-41(23)29(45)26(31(2,3)4)40-30(46)36-15-24(34)35/h6,8-9,12,20-21,23-24,26H,5,7,10-11,13-17H2,1-4H3,(H,38,44)(H,39,43)(H2,36,40,46)/t21-,23-,26+,32-/m0/s1.

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

(3S,5R)-8-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3,3-dimethylbutanoyl]-2,7-diazaspiro[4.4]non-7-ene-3-carboxamide has a molecular weight of 665.18 g/mol, XLogP of 3.23, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-8-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3,3-dimethylbutanoyl]-2,7-diazaspiro[4.4]non-7-ene-3-carboxamide is sourced from PubChem (CID 123324121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).