2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid

C27H33N5O6S — CID 18755704

About 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid

2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid (PubChem CID 18755704) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 18755704
• Molecular Formula: C27H33N5O6S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid
• SMILES: COc1cc(CC(=O)N(C)CC2=NCC(CC(NC(C)=O)C(=O)O)S2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H33N5O6S/c1-16-7-5-6-8-20(16)30-27(37)31-21-10-9-18(11-23(21)38-4)12-25(34)32(3)15-24-28-14-19(39-24)13-22(26(35)36)29-17(2)33/h5-11,19,22H,12-15H2,1-4H3,(H,29,33)(H,35,36)(H2,30,31,37)
• InChIKey: IFKVBRZKMUJHLL-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 149.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid?

The IUPAC name of 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid (CID 18755704) is 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid.

What is the SMILES notation for 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid?

The canonical SMILES for 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid is COc1cc(CC(=O)N(C)CC2=NCC(CC(NC(C)=O)C(=O)O)S2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is IFKVBRZKMUJHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-16-7-5-6-8-20(16)30-27(37)31-21-10-9-18(11-23(21)38-4)12-25(34)32(3)15-24-28-14-19(39-24)13-22(26(35)36)29-17(2)33/h5-11,19,22H,12-15H2,1-4H3,(H,29,33)(H,35,36)(H2,30,31,37).

What are the key properties of 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid?

2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 555.66 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 18755704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).