3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid

C33H40N4O5 — CID 54341410

About 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid

3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid (PubChem CID 54341410) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid
• PubChem CID: 54341410
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid
• SMILES: COc1cc(N(C(C)=O)C(C)C2CCN(C(CC(=O)O)c3ccccc3)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C33H40N4O5/c1-22-10-8-9-13-28(22)34-33(41)35-29-15-14-27(20-31(29)42-4)37(24(3)38)23(2)25-16-18-36(19-17-25)30(21-32(39)40)26-11-6-5-7-12-26/h5-15,20,23,25,30H,16-19,21H2,1-4H3,(H,39,40)(H2,34,35,41)
• InChIKey: TZFFSZVCKQRBLH-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid?

The IUPAC name of 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid (CID 54341410) is 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid?

The canonical SMILES for 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid is COc1cc(N(C(C)=O)C(C)C2CCN(C(CC(=O)O)c3ccccc3)CC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid?

The InChIKey is TZFFSZVCKQRBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-22-10-8-9-13-28(22)34-33(41)35-29-15-14-27(20-31(29)42-4)37(24(3)38)23(2)25-16-18-36(19-17-25)30(21-32(39)40)26-11-6-5-7-12-26/h5-15,20,23,25,30H,16-19,21H2,1-4H3,(H,39,40)(H2,34,35,41).

What are the key properties of 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid?

3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 572.71 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 54341410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).