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

C39H67N7O5 — CID 59551193

About (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551193) has the molecular formula C39H67N7O5 and a molecular weight of 714.01 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551193
• Molecular Formula: C39H67N7O5
• Molecular Weight: 714.01 g/mol
• Exact Mass: 713.52
• IUPAC Name: (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CC(C)[C@@H](CN1C[C@@H](C)N(C)[C@@H](C)C1)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
• InChI: InChI=1S/C39H67N7O5/c1-23(2)28(21-45-19-24(3)44(10)25(4)20-45)42-35(51)43-31(36(5,6)7)34(50)46-22-39(37(8,9)38(39)15-12-16-38)18-29(46)33(49)41-27(30(47)32(40)48)17-26-13-11-14-26/h23-29,31H,11-22H2,1-10H3,(H2,40,48)(H,41,49)(H2,42,43,51)/t24-,25+,27?,28-,29+,31-,39-/m1/s1
• InChIKey: RSAVEQSTOFVOLM-UTZJBOEBSA-N
• XLogP: 3.28
• TPSA: 157.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.01
LogP ≤ 5	3.28
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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551193) is (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)[C@@H](CN1C[C@@H](C)N(C)[C@@H](C)C1)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.

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

The InChIKey is RSAVEQSTOFVOLM-UTZJBOEBSA-N. The full InChI is InChI=1S/C39H67N7O5/c1-23(2)28(21-45-19-24(3)44(10)25(4)20-45)42-35(51)43-31(36(5,6)7)34(50)46-22-39(37(8,9)38(39)15-12-16-38)18-29(46)33(49)41-27(30(47)32(40)48)17-26-13-11-14-26/h23-29,31H,11-22H2,1-10H3,(H2,40,48)(H,41,49)(H2,42,43,51)/t24-,25+,27?,28-,29+,31-,39-/m1/s1.

What are the key properties of (5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 714.01 g/mol, XLogP of 3.28, 12 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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).