3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid

C29H35N5O6 — CID 57243312

About 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid

3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid (PubChem CID 57243312) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid
• PubChem CID: 57243312
• Molecular Formula: C29H35N5O6
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.26
• IUPAC Name: 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid
• SMILES: CCC(c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)(N(C)C(=O)NCCC(=O)O)C1(C(C)=O)C=CC=N1
• InChI: InChI=1S/C29H35N5O6/c1-6-29(28(20(3)35)15-9-16-31-28,34(4)27(39)30-17-14-25(36)37)21-12-13-23(24(18-21)40-5)33-26(38)32-22-11-8-7-10-19(22)2/h7-13,15-16,18H,6,14,17H2,1-5H3,(H,30,39)(H,36,37)(H2,32,33,38)
• InChIKey: ZSKQBRFTRCZSBY-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 149.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid?

The IUPAC name of 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid (CID 57243312) is 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid?

The canonical SMILES for 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid is CCC(c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)(N(C)C(=O)NCCC(=O)O)C1(C(C)=O)C=CC=N1.

What is the InChIKey of 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid?

The InChIKey is ZSKQBRFTRCZSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-6-29(28(20(3)35)15-9-16-31-28,34(4)27(39)30-17-14-25(36)37)21-12-13-23(24(18-21)40-5)33-26(38)32-22-11-8-7-10-19(22)2/h7-13,15-16,18H,6,14,17H2,1-5H3,(H,30,39)(H,36,37)(H2,32,33,38).

What are the key properties of 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid?

3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[1-(2-acetylpyrrol-2-yl)-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 57243312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).