N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide

C39H55N7O6 — CID 143352855

About N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide

N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide (PubChem CID 143352855) has the molecular formula C39H55N7O6 and a molecular weight of 717.91 g/mol. Its IUPAC name is N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide
• PubChem CID: 143352855
• Molecular Formula: C39H55N7O6
• Molecular Weight: 717.91 g/mol
• Exact Mass: 717.42
• IUPAC Name: N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide
• SMILES: CC(C)=C[C@H]1CCN(C(=O)[C@@H](N2C(=O)[C@@H](NC(=O)c3cnccn3)C23CCCCC3)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C39H55N7O6/c1-23(2)20-25-14-19-45(29(25)34(49)43-27(21-24-10-9-11-24)30(47)35(50)42-26-12-13-26)37(52)32(38(3,4)5)46-36(51)31(39(46)15-7-6-8-16-39)44-33(48)28-22-40-17-18-41-28/h17-18,20,22,24-27,29,31-32H,6-16,19,21H2,1-5H3,(H,42,50)(H,43,49)(H,44,48)/t25-,27?,29+,31-,32-/m1/s1
• InChIKey: FVQIIUISVMOKMA-VVYPBGGRSA-N
• XLogP: 3.24
• TPSA: 170.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.91
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide (CID 143352855) is N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide is CC(C)=C[C@H]1CCN(C(=O)[C@@H](N2C(=O)[C@@H](NC(=O)c3cnccn3)C23CCCCC3)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide?

The InChIKey is FVQIIUISVMOKMA-VVYPBGGRSA-N. The full InChI is InChI=1S/C39H55N7O6/c1-23(2)20-25-14-19-45(29(25)34(49)43-27(21-24-10-9-11-24)30(47)35(50)42-26-12-13-26)37(52)32(38(3,4)5)46-36(51)31(39(46)15-7-6-8-16-39)44-33(48)28-22-40-17-18-41-28/h17-18,20,22,24-27,29,31-32H,6-16,19,21H2,1-5H3,(H,42,50)(H,43,49)(H,44,48)/t25-,27?,29+,31-,32-/m1/s1.

What are the key properties of N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide?

N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide has a molecular weight of 717.91 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 143352855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).