3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

C30H40N4O6 — CID 18315186

About 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 18315186) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 18315186
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
• SMILES: COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)C(C)C2CCCCC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H40N4O6/c1-20-9-7-8-12-24(20)32-30(39)33-25-14-13-22(17-26(25)40-3)18-27(35)31-19-28(36)34(16-15-29(37)38)21(2)23-10-5-4-6-11-23/h7-9,12-14,17,21,23H,4-6,10-11,15-16,18-19H2,1-3H3,(H,31,35)(H,37,38)(H2,32,33,39)
• InChIKey: IMASORBPUOMKDF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid (CID 18315186) is 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid is COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)C(C)C2CCCCC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is IMASORBPUOMKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-20-9-7-8-12-24(20)32-30(39)33-25-14-13-22(17-26(25)40-3)18-27(35)31-19-28(36)34(16-15-29(37)38)21(2)23-10-5-4-6-11-23/h7-9,12-14,17,21,23H,4-6,10-11,15-16,18-19H2,1-3H3,(H,31,35)(H,37,38)(H2,32,33,39).

What are the key properties of 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 552.67 g/mol, XLogP of 4.58, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18315186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).