N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide

C38H57N7O6 — CID 149476280

About N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide

N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide (PubChem CID 149476280) has the molecular formula C38H57N7O6 and a molecular weight of 707.92 g/mol. Its IUPAC name is N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide
• PubChem CID: 149476280
• Molecular Formula: C38H57N7O6
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.44
• IUPAC Name: N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](N1C(O)C(NC(=O)c2cnccn2)C12CCCCC2)C(C)(C)C
• InChI: InChI=1S/C38H57N7O6/c1-7-17-41-34(49)29(46)26(21-24-12-11-13-24)42-33(48)28-25(23(2)3)14-20-44(28)36(51)31(37(4,5)6)45-35(50)30(38(45)15-9-8-10-16-38)43-32(47)27-22-39-18-19-40-27/h7,18-19,22-26,28,30-31,35,50H,1,8-17,20-21H2,2-6H3,(H,41,49)(H,42,48)(H,43,47)/t25-,26?,28+,30?,31-,35?/m1/s1
• InChIKey: ZCIWKCLBBQTCRW-AIJITZBNSA-N
• XLogP: 2.75
• TPSA: 173.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide (CID 149476280) is N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](N1C(O)C(NC(=O)c2cnccn2)C12CCCCC2)C(C)(C)C.

What is the InChIKey of N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide?

The InChIKey is ZCIWKCLBBQTCRW-AIJITZBNSA-N. The full InChI is InChI=1S/C38H57N7O6/c1-7-17-41-34(49)29(46)26(21-24-12-11-13-24)42-33(48)28-25(23(2)3)14-20-44(28)36(51)31(37(4,5)6)45-35(50)30(38(45)15-9-8-10-16-38)43-32(47)27-22-39-18-19-40-27/h7,18-19,22-26,28,30-31,35,50H,1,8-17,20-21H2,2-6H3,(H,41,49)(H,42,48)(H,43,47)/t25-,26?,28+,30?,31-,35?/m1/s1.

What are the key properties of N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide?

N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide has a molecular weight of 707.92 g/mol, XLogP of 2.75, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-hydroxy-1-azaspiro[3.5]nonan-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 149476280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).