(1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C39H58N6O7 — CID 173381831

About (1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 173381831) has the molecular formula C39H58N6O7 and a molecular weight of 722.93 g/mol. Its IUPAC name is (1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]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)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 173381831
• Molecular Formula: C39H58N6O7
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.44
• IUPAC Name: (1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]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]1C2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)C(NC(=O)c1[nH]c(C)c(C)c1C(C)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C39H58N6O7/c1-8-12-27(32(47)37(51)41-25-16-17-25)42-36(50)31-24-15-18-26(19-24)45(31)38(52)33(39(5,6)7)44-34(48)29(23-13-10-9-11-14-23)43-35(49)30-28(22(4)46)20(2)21(3)40-30/h23-27,29,31,33,40H,8-19H2,1-7H3,(H,41,51)(H,42,50)(H,43,49)(H,44,48)/t24?,26-,27+,29?,31+,33-/m1/s1
• InChIKey: OZEJDDJNXONTTF-WNJQMJPNSA-N
• XLogP: 3.56
• TPSA: 186.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]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)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 173381831) is (1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]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)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]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)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]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]1C2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)C(NC(=O)c1[nH]c(C)c(C)c1C(C)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is OZEJDDJNXONTTF-WNJQMJPNSA-N. The full InChI is InChI=1S/C39H58N6O7/c1-8-12-27(32(47)37(51)41-25-16-17-25)42-36(50)31-24-15-18-26(19-24)45(31)38(52)33(39(5,6)7)44-34(48)29(23-13-10-9-11-14-23)43-35(49)30-28(22(4)46)20(2)21(3)40-30/h23-27,29,31,33,40H,8-19H2,1-7H3,(H,41,51)(H,42,50)(H,43,49)(H,44,48)/t24?,26-,27+,29?,31+,33-/m1/s1.

What are the key properties of (1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]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 722.93 g/mol, XLogP of 3.56, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]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 173381831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).