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

C40H69N7O5 — CID 59551240

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-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)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551240) has the molecular formula C40H69N7O5 and a molecular weight of 728.04 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-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)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551240
• Molecular Formula: C40H69N7O5
• Molecular Weight: 728.04 g/mol
• Exact Mass: 727.54
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CN1CCN(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C32CCC2)C(C)(C)C)C(C)(C)C)C(C)(C)C1
• InChI: InChI=1S/C40H69N7O5/c1-35(2,3)28(22-46-19-18-45(11)23-37(46,7)8)43-34(52)44-30(36(4,5)6)33(51)47-24-40(38(9,10)39(40)16-13-17-39)21-27(47)32(50)42-26(29(48)31(41)49)20-25-14-12-15-25/h25-28,30H,12-24H2,1-11H3,(H2,41,49)(H,42,50)(H2,43,44,52)/t26?,27-,28+,30+,40+/m0/s1
• InChIKey: BCVWJZANHXYKOL-NWJYUKIHSA-N
• XLogP: 3.67
• TPSA: 157.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.04
LogP ≤ 5	3.67
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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-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)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551240) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-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)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-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)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CN1CCN(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C32CCC2)C(C)(C)C)C(C)(C)C)C(C)(C)C1.

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

The InChIKey is BCVWJZANHXYKOL-NWJYUKIHSA-N. The full InChI is InChI=1S/C40H69N7O5/c1-35(2,3)28(22-46-19-18-45(11)23-37(46,7)8)43-34(52)44-30(36(4,5)6)33(51)47-24-40(38(9,10)39(40)16-13-17-39)21-27(47)32(50)42-26(29(48)31(41)49)20-25-14-12-15-25/h25-28,30H,12-24H2,1-11H3,(H2,41,49)(H,42,50)(H2,43,44,52)/t26?,27-,28+,30+,40+/m0/s1.

What are the key properties of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-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)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 728.04 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 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)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).