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

C37H39N3O7 — CID 23512516

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

3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23512516) has the molecular formula C37H39N3O7 and a molecular weight of 637.73 g/mol. Its IUPAC name is 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid
• PubChem CID: 23512516
• Molecular Formula: C37H39N3O7
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.28
• IUPAC Name: 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid
• SMILES: COc1cc(CC(=O)N2C(COCc3ccccc3)CCC2COc2cccc(C(=O)O)c2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C37H39N3O7/c1-25-9-6-7-14-32(25)38-37(44)39-33-18-15-27(19-34(33)45-2)20-35(41)40-29(23-46-22-26-10-4-3-5-11-26)16-17-30(40)24-47-31-13-8-12-28(21-31)36(42)43/h3-15,18-19,21,29-30H,16-17,20,22-24H2,1-2H3,(H,42,43)(H2,38,39,44)
• InChIKey: FRXWHONTRRCVBG-UHFFFAOYSA-N
• XLogP: 6.54
• 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	637.73
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid (CID 23512516) is 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid.

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

The canonical SMILES for 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2C(COCc3ccccc3)CCC2COc2cccc(C(=O)O)c2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is FRXWHONTRRCVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O7/c1-25-9-6-7-14-32(25)38-37(44)39-33-18-15-27(19-34(33)45-2)20-35(41)40-29(23-46-22-26-10-4-3-5-11-26)16-17-30(40)24-47-31-13-8-12-28(21-31)36(42)43/h3-15,18-19,21,29-30H,16-17,20,22-24H2,1-2H3,(H,42,43)(H2,38,39,44).

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

3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 637.73 g/mol, XLogP of 6.54, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23512516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).