3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid

C28H35ClN4O7 — CID 143102855

About 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid

3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 143102855) has the molecular formula C28H35ClN4O7 and a molecular weight of 575.06 g/mol. Its IUPAC name is 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 143102855
• Molecular Formula: C28H35ClN4O7
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.22
• IUPAC Name: 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCC(=O)Nc1ccc(C(=O)NC(C2OC2N2C3=CCC(C3)C2C(=O)NC(C=O)CC(=O)O)C(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C28H35ClN4O7/c1-5-20(35)30-15-7-9-18(19(29)11-15)25(38)32-24(28(2,3)4)23-27(40-23)33-17-8-6-14(10-17)22(33)26(39)31-16(13-34)12-21(36)37/h7-9,11,13-14,16,22-24,27H,5-6,10,12H2,1-4H3,(H,30,35)(H,31,39)(H,32,38)(H,36,37)
• InChIKey: ACHCHYAYHWCNOI-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 157.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid (CID 143102855) is 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid is CCC(=O)Nc1ccc(C(=O)NC(C2OC2N2C3=CCC(C3)C2C(=O)NC(C=O)CC(=O)O)C(C)(C)C)c(Cl)c1.

What is the InChIKey of 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is ACHCHYAYHWCNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O7/c1-5-20(35)30-15-7-9-18(19(29)11-15)25(38)32-24(28(2,3)4)23-27(40-23)33-17-8-6-14(10-17)22(33)26(39)31-16(13-34)12-21(36)37/h7-9,11,13-14,16,22-24,27H,5-6,10,12H2,1-4H3,(H,30,35)(H,31,39)(H,32,38)(H,36,37).

What are the key properties of 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid?

3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 575.06 g/mol, XLogP of 2.69, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[1-[[2-chloro-4-(propanoylamino)benzoyl]amino]-2,2-dimethylpropyl]oxiran-2-yl]-2-azabicyclo[2.2.1]hept-1(6)-ene-3-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 143102855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).