(2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide

C42H58ClN3O7 — CID 58331748

About (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide

(2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide (PubChem CID 58331748) has the molecular formula C42H58ClN3O7 and a molecular weight of 752.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide
• PubChem CID: 58331748
• Molecular Formula: C42H58ClN3O7
• Molecular Weight: 752.39 g/mol
• Exact Mass: 751.40
• IUPAC Name: (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)CC)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C42H58ClN3O7/c1-6-12-29(37(50)36(49)19-26-17-18-26)21-35(48)34-24-42(23-33(45-53-42)28-15-11-16-30(43)20-28)25-46(34)40(52)38(41(3,4)5)44-39(51)32(22-31(47)7-2)27-13-9-8-10-14-27/h11,15-16,20,26-27,29,32,34,38H,6-10,12-14,17-19,21-25H2,1-5H3,(H,44,51)/t29-,32+,34+,38-,42-/m1/s1
• InChIKey: JATLEUJTADUSSE-LCPZYDFNSA-N
• XLogP: 7.21
• TPSA: 139.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.39
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
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 (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide (CID 58331748) is (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide is CCC[C@H](CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)CC)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide?

The InChIKey is JATLEUJTADUSSE-LCPZYDFNSA-N. The full InChI is InChI=1S/C42H58ClN3O7/c1-6-12-29(37(50)36(49)19-26-17-18-26)21-35(48)34-24-42(23-33(45-53-42)28-15-11-16-30(43)20-28)25-46(34)40(52)38(41(3,4)5)44-39(51)32(22-31(47)7-2)27-13-9-8-10-14-27/h11,15-16,20,26-27,29,32,34,38H,6-10,12-14,17-19,21-25H2,1-5H3,(H,44,51)/t29-,32+,34+,38-,42-/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide?

(2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide has a molecular weight of 752.39 g/mol, XLogP of 7.21, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxohexanamide is sourced from PubChem (CID 58331748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).