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

C40H66N6O6 — CID 25258040

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

(5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 25258040) has the molecular formula C40H66N6O6 and a molecular weight of 727.00 g/mol. Its IUPAC name is (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 25258040
• Molecular Formula: C40H66N6O6
• Molecular Weight: 727.00 g/mol
• Exact Mass: 726.50
• IUPAC Name: (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN(C)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C40H66N6O6/c1-11-14-26(28(47)33(50)41-25-16-17-25)42-32(49)27-21-40(38(8,9)39(40)18-13-19-39)23-46(27)35(52)30(37(5,6)7)44-34(51)29(36(2,3)4)43-31(48)24-15-12-20-45(10)22-24/h24-27,29-30H,11-23H2,1-10H3,(H,41,50)(H,42,49)(H,43,48)(H,44,51)/t24-,26?,27+,29-,30-,40-/m1/s1
• InChIKey: YHACLHZGIQVMLD-QRVPOVDRSA-N
• XLogP: 3.32
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.00
LogP ≤ 5	3.32
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)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 25258040) is (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

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

The canonical SMILES for (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN(C)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1.

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

The InChIKey is YHACLHZGIQVMLD-QRVPOVDRSA-N. The full InChI is InChI=1S/C40H66N6O6/c1-11-14-26(28(47)33(50)41-25-16-17-25)42-32(49)27-21-40(38(8,9)39(40)18-13-19-39)23-46(27)35(52)30(37(5,6)7)44-34(51)29(36(2,3)4)43-31(48)24-15-12-20-45(10)22-24/h24-27,29-30H,11-23H2,1-10H3,(H,41,50)(H,42,49)(H,43,48)(H,44,51)/t24-,26?,27+,29-,30-,40-/m1/s1.

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

(5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 727.00 g/mol, XLogP of 3.32, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(3R)-1-methylpiperidine-3-carbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 25258040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).