[4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate

C55H58N6O12 — CID 136948573

About [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate

[4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate (PubChem CID 136948573) has the molecular formula C55H58N6O12 and a molecular weight of 995.10 g/mol. Its IUPAC name is [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate
• PubChem CID: 136948573
• Molecular Formula: C55H58N6O12
• Molecular Weight: 995.10 g/mol
• Exact Mass: 994.41
• IUPAC Name: [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)c3cc(C)c(OC(=O)Nc4cc(-c5cnoc5-c5cc(OC)c(OC)c(OC)c5)ccc4OC)c(C)c3)CC2)cc1
• InChI: InChI=1S/C55H58N6O12/c1-10-56-53(64)48-47(51(73-59-48)39-26-38(30(2)3)42(62)27-43(39)63)34-13-11-33(12-14-34)29-60-17-19-61(20-18-60)54(65)37-21-31(4)49(32(5)22-37)71-55(66)58-41-23-35(15-16-44(41)67-6)40-28-57-72-50(40)36-24-45(68-7)52(70-9)46(25-36)69-8/h11-16,21-28,30,62-63H,10,17-20,29H2,1-9H3,(H,56,64)(H,58,66)
• InChIKey: ANIVHGSWVIRONJ-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 220.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.10
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate?

The IUPAC name of [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate (CID 136948573) is [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate.

What is the SMILES notation for [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate?

The canonical SMILES for [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)c3cc(C)c(OC(=O)Nc4cc(-c5cnoc5-c5cc(OC)c(OC)c(OC)c5)ccc4OC)c(C)c3)CC2)cc1.

What is the InChIKey of [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate?

The InChIKey is ANIVHGSWVIRONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N6O12/c1-10-56-53(64)48-47(51(73-59-48)39-26-38(30(2)3)42(62)27-43(39)63)34-13-11-33(12-14-34)29-60-17-19-61(20-18-60)54(65)37-21-31(4)49(32(5)22-37)71-55(66)58-41-23-35(15-16-44(41)67-6)40-28-57-72-50(40)36-24-45(68-7)52(70-9)46(25-36)69-8/h11-16,21-28,30,62-63H,10,17-20,29H2,1-9H3,(H,56,64)(H,58,66).

What are the key properties of [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate?

[4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate has a molecular weight of 995.10 g/mol, XLogP of 9.84, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 136948573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).