(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C45H72N6O6 — CID 25259882

About (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 25259882) has the molecular formula C45H72N6O6 and a molecular weight of 793.11 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 25259882
• Molecular Formula: C45H72N6O6
• Molecular Weight: 793.11 g/mol
• Exact Mass: 792.55
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCN1C1CCCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C45H72N6O6/c1-7-15-31(35(52)40(56)46-29-21-22-29)47-38(54)33-26-45(43(5,6)44(45)23-14-24-44)27-51(33)41(57)36(42(2,3)4)49-39(55)34(28-16-9-8-10-17-28)48-37(53)32-20-13-25-50(32)30-18-11-12-19-30/h28-34,36H,7-27H2,1-6H3,(H,46,56)(H,47,54)(H,48,53)(H,49,55)/t31-,32-,33-,34?,36+,45+/m0/s1
• InChIKey: OVSRDRGZSBOUBB-JPQQYKTESA-N
• XLogP: 4.92
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.11
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 25259882) is (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCN1C1CCCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is OVSRDRGZSBOUBB-JPQQYKTESA-N. The full InChI is InChI=1S/C45H72N6O6/c1-7-15-31(35(52)40(56)46-29-21-22-29)47-38(54)33-26-45(43(5,6)44(45)23-14-24-44)27-51(33)41(57)36(42(2,3)4)49-39(55)34(28-16-9-8-10-17-28)48-37(53)32-20-13-25-50(32)30-18-11-12-19-30/h28-34,36H,7-27H2,1-6H3,(H,46,56)(H,47,54)(H,48,53)(H,49,55)/t31-,32-,33-,34?,36+,45+/m0/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 793.11 g/mol, XLogP of 4.92, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-[[(2S)-1-cyclopentylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 25259882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).