N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C36H51N7O6 — CID 59178460

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 59178460) has the molecular formula C36H51N7O6 and a molecular weight of 677.85 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 59178460
• Molecular Formula: C36H51N7O6
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.39
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)[C@H]2C=C[C@@H]1C2)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C36H51N7O6/c1-5-9-24(29(44)34(48)39-23-14-15-23)40-32(46)26-21-12-13-22(18-21)27(26)41-35(49)30(36(2,3)4)43-33(47)28(20-10-7-6-8-11-20)42-31(45)25-19-37-16-17-38-25/h12-13,16-17,19-24,26-28,30H,5-11,14-15,18H2,1-4H3,(H,39,48)(H,40,46)(H,41,49)(H,42,45)(H,43,47)/t21-,22+,24?,26-,27+,28+,30-/m1/s1
• InChIKey: HCNXWOUBJLCOGC-VIHKTNOOSA-N
• XLogP: 2.13
• TPSA: 188.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
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-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 59178460) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCCC(NC(=O)[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)[C@H]2C=C[C@@H]1C2)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is HCNXWOUBJLCOGC-VIHKTNOOSA-N. The full InChI is InChI=1S/C36H51N7O6/c1-5-9-24(29(44)34(48)39-23-14-15-23)40-32(46)26-21-12-13-22(18-21)27(26)41-35(49)30(36(2,3)4)43-33(47)28(20-10-7-6-8-11-20)42-31(45)25-19-37-16-17-38-25/h12-13,16-17,19-24,26-28,30H,5-11,14-15,18H2,1-4H3,(H,39,48)(H,40,46)(H,41,49)(H,42,45)(H,43,47)/t21-,22+,24?,26-,27+,28+,30-/m1/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 677.85 g/mol, XLogP of 2.13, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(1R,2S,3R,4S)-3-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59178460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).