3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid

C32H33N5O6S — CID 18404613

About 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid

3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid (PubChem CID 18404613) has the molecular formula C32H33N5O6S and a molecular weight of 615.71 g/mol. Its IUPAC name is 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid
• PubChem CID: 18404613
• Molecular Formula: C32H33N5O6S
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.22
• IUPAC Name: 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid
• SMILES: COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)N(C)C(=O)c3cccs3)nc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C32H33N5O6S/c1-20-8-5-6-9-23(20)34-32(42)35-25-13-11-21(16-27(25)43-4)17-29(38)36(2)22-12-14-24(33-19-22)26(18-30(39)40)37(3)31(41)28-10-7-15-44-28/h5-16,19,26H,17-18H2,1-4H3,(H,39,40)(H2,34,35,42)
• InChIKey: LUKNOHCQZACMLS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid (CID 18404613) is 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid is COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)N(C)C(=O)c3cccs3)nc2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid?

The InChIKey is LUKNOHCQZACMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6S/c1-20-8-5-6-9-23(20)34-32(42)35-25-13-11-21(16-27(25)43-4)17-29(38)36(2)22-12-14-24(33-19-22)26(18-30(39)40)37(3)31(41)28-10-7-15-44-28/h5-16,19,26H,17-18H2,1-4H3,(H,39,40)(H2,34,35,42).

What are the key properties of 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid?

3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 615.71 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 18404613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).