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

C34H49N7O6 — CID 16727492

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

(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 16727492) has the molecular formula C34H49N7O6 and a molecular weight of 651.81 g/mol. Its IUPAC name is (1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 16727492
• Molecular Formula: C34H49N7O6
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.37
• IUPAC Name: (1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-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(=O)C(=O)NC1CC1
• InChI: InChI=1S/C34H49N7O6/c1-4-8-24(29(42)33(46)37-22-12-13-22)38-32(45)28-21-11-14-23(17-21)41(28)34(47)26(19(2)3)39-31(44)27(20-9-6-5-7-10-20)40-30(43)25-18-35-15-16-36-25/h15-16,18-24,26-28H,4-14,17H2,1-3H3,(H,37,46)(H,38,45)(H,39,44)(H,40,43)/t21-,23+,24-,26-,27-,28-/m0/s1
• InChIKey: GMCRLIUPRFVNQR-KIRSIUOBSA-N
• XLogP: 1.81
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	1.81
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,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 16727492) is (1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-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,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-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(=O)C(=O)NC1CC1.

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

The InChIKey is GMCRLIUPRFVNQR-KIRSIUOBSA-N. The full InChI is InChI=1S/C34H49N7O6/c1-4-8-24(29(42)33(46)37-22-12-13-22)38-32(45)28-21-11-14-23(17-21)41(28)34(47)26(19(2)3)39-31(44)27(20-9-6-5-7-10-20)40-30(43)25-18-35-15-16-36-25/h15-16,18-24,26-28H,4-14,17H2,1-3H3,(H,37,46)(H,38,45)(H,39,44)(H,40,43)/t21-,23+,24-,26-,27-,28-/m0/s1.

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

(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 651.81 g/mol, XLogP of 1.81, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 16727492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).