methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate

C79H102N4O13 — CID 71745232

About methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate

methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate (PubChem CID 71745232) has the molecular formula C79H102N4O13 and a molecular weight of 1315.70 g/mol. Its IUPAC name is methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
• PubChem CID: 71745232
• Molecular Formula: C79H102N4O13
• Molecular Weight: 1315.70 g/mol
• Exact Mass: 1314.74
• IUPAC Name: methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
• SMILES: CCC(CC)COc1cc(C(=O)OC)ccc1NC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)cc3c2Oc2c(C(=O)Nc4ccc(C(=O)Nc5ccc(C(=O)OC)cc5OCC(CC)CC)cc4OCC(CC)CC)cc(C(C)(C)C)cc2C3(C)C)c(OCC(CC)CC)c1
• InChI: InChI=1S/C79H102N4O13/c1-19-47(20-2)43-92-65-35-51(71(84)80-61-33-29-53(75(88)90-17)37-67(61)94-45-49(23-5)24-6)27-31-63(65)82-73(86)57-39-55(77(9,10)11)41-59-69(57)96-70-58(40-56(78(12,13)14)42-60(70)79(59,15)16)74(87)83-64-32-28-52(36-66(64)93-44-48(21-3)22-4)72(85)81-62-34-30-54(76(89)91-18)38-68(62)95-46-50(25-7)26-8/h27-42,47-50H,19-26,43-46H2,1-18H3,(H,80,84)(H,81,85)(H,82,86)(H,83,87)
• InChIKey: GWAKRUWAICHDMV-UHFFFAOYSA-N
• XLogP: 18.56
• TPSA: 215.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.70
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate?

The IUPAC name of methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate (CID 71745232) is methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate.

What is the SMILES notation for methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate?

The canonical SMILES for methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate is CCC(CC)COc1cc(C(=O)OC)ccc1NC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)cc3c2Oc2c(C(=O)Nc4ccc(C(=O)Nc5ccc(C(=O)OC)cc5OCC(CC)CC)cc4OCC(CC)CC)cc(C(C)(C)C)cc2C3(C)C)c(OCC(CC)CC)c1.

What is the InChIKey of methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate?

The InChIKey is GWAKRUWAICHDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H102N4O13/c1-19-47(20-2)43-92-65-35-51(71(84)80-61-33-29-53(75(88)90-17)37-67(61)94-45-49(23-5)24-6)27-31-63(65)82-73(86)57-39-55(77(9,10)11)41-59-69(57)96-70-58(40-56(78(12,13)14)42-60(70)79(59,15)16)74(87)83-64-32-28-52(36-66(64)93-44-48(21-3)22-4)72(85)81-62-34-30-54(76(89)91-18)38-68(62)95-46-50(25-7)26-8/h27-42,47-50H,19-26,43-46H2,1-18H3,(H,80,84)(H,81,85)(H,82,86)(H,83,87).

What are the key properties of methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate?

methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate has a molecular weight of 1315.70 g/mol, XLogP of 18.56, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate is sourced from PubChem (CID 71745232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).