ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C49H67N3O7 — CID 155380087

About ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 155380087) has the molecular formula C49H67N3O7 and a molecular weight of 810.09 g/mol. Its IUPAC name is ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 155380087
• Molecular Formula: C49H67N3O7
• Molecular Weight: 810.09 g/mol
• Exact Mass: 809.50
• IUPAC Name: ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C2C(=O)C(c3[nH]c(NC(=O)C(C)(C)C4CCC(C)C4)c(C(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3-c3ccccc3)=C2O)c1C
• InChI: InChI=1S/C49H67N3O7/c1-14-58-44(55)33-27(4)38(50-28(33)5)36-40(53)37(41(36)54)39-34(29-18-16-15-17-19-29)35(43(51-39)52-46(57)49(12,13)30-21-20-25(2)22-30)45(56)59-42-31(47(6,7)8)23-26(3)24-32(42)48(9,10)11/h15-19,25-26,30-32,36,42,50-51,53H,14,20-24H2,1-13H3,(H,52,57)
• InChIKey: KIFSKNLEGJTNMB-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 150.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.09
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 155380087) is ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C2C(=O)C(c3[nH]c(NC(=O)C(C)(C)C4CCC(C)C4)c(C(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c3-c3ccccc3)=C2O)c1C.

What is the InChIKey of ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is KIFSKNLEGJTNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67N3O7/c1-14-58-44(55)33-27(4)38(50-28(33)5)36-40(53)37(41(36)54)39-34(29-18-16-15-17-19-29)35(43(51-39)52-46(57)49(12,13)30-21-20-25(2)22-30)45(56)59-42-31(47(6,7)8)23-26(3)24-32(42)48(9,10)11/h15-19,25-26,30-32,36,42,50-51,53H,14,20-24H2,1-13H3,(H,52,57).

What are the key properties of ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 810.09 g/mol, XLogP of 11.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-[[2-methyl-2-(3-methylcyclopentyl)propanoyl]amino]-3-phenyl-1H-pyrrol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 155380087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).