4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid

C36H36BrN3O7 — CID 23512165

About 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid

4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23512165) has the molecular formula C36H36BrN3O7 and a molecular weight of 702.60 g/mol. Its IUPAC name is 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid
• PubChem CID: 23512165
• Molecular Formula: C36H36BrN3O7
• Molecular Weight: 702.60 g/mol
• Exact Mass: 701.17
• IUPAC Name: 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid
• SMILES: COc1cc(CC(=O)N2C(COCc3ccccc3)CCC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Br
• InChI: InChI=1S/C36H36BrN3O7/c1-45-33-19-25(11-18-32(33)39-36(44)38-31-10-6-5-9-30(31)37)20-34(41)40-27(22-46-21-24-7-3-2-4-8-24)14-15-28(40)23-47-29-16-12-26(13-17-29)35(42)43/h2-13,16-19,27-28H,14-15,20-23H2,1H3,(H,42,43)(H2,38,39,44)
• InChIKey: WQEPWBOJGGOGAL-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.60
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid?

The IUPAC name of 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid (CID 23512165) is 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid?

The canonical SMILES for 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2C(COCc3ccccc3)CCC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Br.

What is the InChIKey of 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid?

The InChIKey is WQEPWBOJGGOGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrN3O7/c1-45-33-19-25(11-18-32(33)39-36(44)38-31-10-6-5-9-30(31)37)20-34(41)40-27(22-46-21-24-7-3-2-4-8-24)14-15-28(40)23-47-29-16-12-26(13-17-29)35(42)43/h2-13,16-19,27-28H,14-15,20-23H2,1H3,(H,42,43)(H2,38,39,44).

What are the key properties of 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid?

4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 702.60 g/mol, XLogP of 7.00, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23512165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).