(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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

C44H70N6O6 — CID 25259423

About (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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 25259423) has the molecular formula C44H70N6O6 and a molecular weight of 779.08 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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: 25259423
• Molecular Formula: C44H70N6O6
• Molecular Weight: 779.08 g/mol
• Exact Mass: 778.54
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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@@H](NC(=O)[C@H]1CCCCN1C1CC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C44H70N6O6/c1-7-14-30(34(51)39(55)45-28-18-19-28)46-37(53)32-25-44(42(5,6)43(44)22-13-23-43)26-50(32)40(56)35(41(2,3)4)48-38(54)33(27-15-9-8-10-16-27)47-36(52)31-17-11-12-24-49(31)29-20-21-29/h27-33,35H,7-26H2,1-6H3,(H,45,55)(H,46,53)(H,47,52)(H,48,54)/t30-,31+,32-,33-,35+,44+/m0/s1
• InChIKey: CUOXMDJWIQUMAL-IIUQYHHOSA-N
• XLogP: 4.53
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.08
LogP ≤ 5	4.53
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-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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 25259423) is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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@@H](NC(=O)[C@H]1CCCCN1C1CC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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 CUOXMDJWIQUMAL-IIUQYHHOSA-N. The full InChI is InChI=1S/C44H70N6O6/c1-7-14-30(34(51)39(55)45-28-18-19-28)46-37(53)32-25-44(42(5,6)43(44)22-13-23-43)26-50(32)40(56)35(41(2,3)4)48-38(54)33(27-15-9-8-10-16-27)47-36(52)31-17-11-12-24-49(31)29-20-21-29/h27-33,35H,7-26H2,1-6H3,(H,45,55)(H,46,53)(H,47,52)(H,48,54)/t30-,31+,32-,33-,35+,44+/m0/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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 779.08 g/mol, XLogP of 4.53, 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-[[(2S)-2-cyclohexyl-2-[[(2R)-1-cyclopropylpiperidine-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 25259423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).