4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid

C44H52N2O10 — CID 177268645

About 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid

4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid (PubChem CID 177268645) has the molecular formula C44H52N2O10 and a molecular weight of 768.90 g/mol. Its IUPAC name is 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
• PubChem CID: 177268645
• Molecular Formula: C44H52N2O10
• Molecular Weight: 768.90 g/mol
• Exact Mass: 768.36
• IUPAC Name: 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
• SMILES: CCC(C)COc1cc(-c2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)CC)c(OC(C)C)c2)ccc1C(=O)Nc1ccc(C(=O)O)cc1OCC(C)C
• InChI: InChI=1S/C44H52N2O10/c1-9-27(7)24-54-37-19-29(11-15-33(37)41(47)45-35-17-13-31(43(49)50)21-39(35)53-23-25(3)4)30-12-16-34(38(20-30)55-26(5)6)42(48)46-36-18-14-32(44(51)52)22-40(36)56-28(8)10-2/h11-22,25-28H,9-10,23-24H2,1-8H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
• InChIKey: ZLGOVJXPULAGPH-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 169.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.90
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?

The IUPAC name of 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid (CID 177268645) is 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid.

What is the SMILES notation for 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?

The canonical SMILES for 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid is CCC(C)COc1cc(-c2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)CC)c(OC(C)C)c2)ccc1C(=O)Nc1ccc(C(=O)O)cc1OCC(C)C.

What is the InChIKey of 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?

The InChIKey is ZLGOVJXPULAGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2O10/c1-9-27(7)24-54-37-19-29(11-15-33(37)41(47)45-35-17-13-31(43(49)50)21-39(35)53-23-25(3)4)30-12-16-34(38(20-30)55-26(5)6)42(48)46-36-18-14-32(44(51)52)22-40(36)56-28(8)10-2/h11-22,25-28H,9-10,23-24H2,1-8H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52).

What are the key properties of 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid?

4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid has a molecular weight of 768.90 g/mol, XLogP of 9.68, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 177268645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).