(3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide

C45H71N3O6 — CID 58509882

About (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide

(3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide (PubChem CID 58509882) has the molecular formula C45H71N3O6 and a molecular weight of 750.08 g/mol. Its IUPAC name is (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide
• PubChem CID: 58509882
• Molecular Formula: C45H71N3O6
• Molecular Weight: 750.08 g/mol
• Exact Mass: 749.53
• IUPAC Name: (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide
• SMILES: CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H]1CCN(CC)C1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C45H71N3O6/c1-8-14-31(39(52)37(51)23-29-17-18-29)24-35(49)34-26-45(43(6,7)44(45)20-13-21-44)28-48(34)41(54)33(42(3,4)5)25-36(50)38(30-15-11-10-12-16-30)46-40(53)32-19-22-47(9-2)27-32/h29-34,38H,8-28H2,1-7H3,(H,46,53)/t31?,32-,33+,34-,38-,45+/m0/s1
• InChIKey: RUUZTSIVZHAMTO-YKIGAXOVSA-N
• XLogP: 7.13
• TPSA: 120.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.08
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide (CID 58509882) is (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide is CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H]1CCN(CC)C1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)CC1CC1.

What is the InChIKey of (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide?

The InChIKey is RUUZTSIVZHAMTO-YKIGAXOVSA-N. The full InChI is InChI=1S/C45H71N3O6/c1-8-14-31(39(52)37(51)23-29-17-18-29)24-35(49)34-26-45(43(6,7)44(45)20-13-21-44)28-48(34)41(54)33(42(3,4)5)25-36(50)38(30-15-11-10-12-16-30)46-40(53)32-19-22-47(9-2)27-32/h29-34,38H,8-28H2,1-7H3,(H,46,53)/t31?,32-,33+,34-,38-,45+/m0/s1.

What are the key properties of (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide?

(3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide has a molecular weight of 750.08 g/mol, XLogP of 7.13, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 58509882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).