(1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C35H51N7O6 — CID 173297105

About (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 173297105) has the molecular formula C35H51N7O6 and a molecular weight of 665.84 g/mol. Its IUPAC name is (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 173297105
• Molecular Formula: C35H51N7O6
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.39
• IUPAC Name: (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@H](C2)N1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C35H51N7O6/c1-5-9-24(28(43)33(47)38-22-13-14-22)39-32(46)27-21-12-15-23(18-21)42(27)34(48)29(35(2,3)4)41-31(45)26(20-10-7-6-8-11-20)40-30(44)25-19-36-16-17-37-25/h16-17,19-24,26-27,29H,5-15,18H2,1-4H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t21-,23-,24+,26+,27+,29+/m1/s1
• InChIKey: OOZXCWJJMGBLCW-FOGXGCDNSA-N
• XLogP: 2.20
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 173297105) is (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@H](C2)N1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is OOZXCWJJMGBLCW-FOGXGCDNSA-N. The full InChI is InChI=1S/C35H51N7O6/c1-5-9-24(28(43)33(47)38-22-13-14-22)39-32(46)27-21-12-15-23(18-21)42(27)34(48)29(35(2,3)4)41-31(45)26(20-10-7-6-8-11-20)40-30(44)25-19-36-16-17-37-25/h16-17,19-24,26-27,29H,5-15,18H2,1-4H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t21-,23-,24+,26+,27+,29+/m1/s1.

What are the key properties of (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 665.84 g/mol, XLogP of 2.20, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 173297105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).