(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide

C42H71N7O7 — CID 118074957

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide (PubChem CID 118074957) has the molecular formula C42H71N7O7 and a molecular weight of 786.07 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 118074957
• Molecular Formula: C42H71N7O7
• Molecular Weight: 786.07 g/mol
• Exact Mass: 785.54
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide
• SMILES: CN1CCN(C(=O)C(NC(=O)NC(OC(C)(C)C)C(=O)N2CC(C(C)(C)C3CCC3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C2CCCCC2)C(C)(C)C1
• InChI: InChI=1S/C42H71N7O7/c1-40(2,3)56-36(46-39(55)45-32(27-16-10-9-11-17-27)37(53)49-21-20-47(8)25-41(49,4)5)38(54)48-24-29(42(6,7)28-18-13-19-28)23-31(48)35(52)44-30(33(50)34(43)51)22-26-14-12-15-26/h26-32,36H,9-25H2,1-8H3,(H2,43,51)(H,44,52)(H2,45,46,55)/t29?,30?,31-,32?,36?/m0/s1
• InChIKey: GATLVFOAIIVTJT-FZHOMZCMSA-N
• XLogP: 3.70
• TPSA: 183.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.07
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide (CID 118074957) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide is CN1CCN(C(=O)C(NC(=O)NC(OC(C)(C)C)C(=O)N2CC(C(C)(C)C3CCC3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C2CCCCC2)C(C)(C)C1.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is GATLVFOAIIVTJT-FZHOMZCMSA-N. The full InChI is InChI=1S/C42H71N7O7/c1-40(2,3)56-36(46-39(55)45-32(27-16-10-9-11-17-27)37(53)49-21-20-47(8)25-41(49,4)5)38(54)48-24-29(42(6,7)28-18-13-19-28)23-31(48)35(52)44-30(33(50)34(43)51)22-26-14-12-15-26/h26-32,36H,9-25H2,1-8H3,(H2,43,51)(H,44,52)(H2,45,46,55)/t29?,30?,31-,32?,36?/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 786.07 g/mol, XLogP of 3.70, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-(2-cyclobutylpropan-2-yl)-1-[2-[[1-cyclohexyl-2-oxo-2-(2,2,4-trimethylpiperazin-1-yl)ethyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118074957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).