(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C38H63N7O6 — CID 59551376

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551376) has the molecular formula C38H63N7O6 and a molecular weight of 713.96 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551376
• Molecular Formula: C38H63N7O6
• Molecular Weight: 713.96 g/mol
• Exact Mass: 713.48
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C)C(=O)N1CCNC(C)(C)C1
• InChI: InChI=1S/C38H63N7O6/c1-22(2)26(31(49)44-17-16-40-35(6,7)20-44)42-33(51)43-28(34(3,4)5)32(50)45-21-38(36(8,9)37(38)14-11-15-37)19-25(45)30(48)41-24(27(46)29(39)47)18-23-12-10-13-23/h22-26,28,40H,10-21H2,1-9H3,(H2,39,47)(H,41,48)(H2,42,43,51)/t24?,25-,26-,28+,38+/m0/s1
• InChIKey: MZEKGAVAGPLINE-VAZLMPAQSA-N
• XLogP: 2.46
• TPSA: 183.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.96
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551376) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C)C(=O)N1CCNC(C)(C)C1.

What is the InChIKey of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is MZEKGAVAGPLINE-VAZLMPAQSA-N. The full InChI is InChI=1S/C38H63N7O6/c1-22(2)26(31(49)44-17-16-40-35(6,7)20-44)42-33(51)43-28(34(3,4)5)32(50)45-21-38(36(8,9)37(38)14-11-15-37)19-25(45)30(48)41-24(27(46)29(39)47)18-23-12-10-13-23/h22-26,28,40H,10-21H2,1-9H3,(H2,39,47)(H,41,48)(H2,42,43,51)/t24?,25-,26-,28+,38+/m0/s1.

What are the key properties of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 713.96 g/mol, XLogP of 2.46, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).