methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate

C27H31N5O6S — CID 143200047

About methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 143200047) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 143200047
• Molecular Formula: C27H31N5O6S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.20
• IUPAC Name: methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)C(Cc2ccc(N(C)C)cc2)N(C=O)C(=O)N[C@@H](C)c2ccc(OC)cc2)n1
• InChI: InChI=1S/C27H31N5O6S/c1-17(19-8-12-21(37-4)13-9-19)28-27(36)32(16-33)23(14-18-6-10-20(11-7-18)31(2)3)24(34)30-26-29-22(15-39-26)25(35)38-5/h6-13,15-17,23H,14H2,1-5H3,(H,28,36)(H,29,30,34)/t17-,23?/m0/s1
• InChIKey: CLZBUNORHGXBQK-NVHKAFQKSA-N
• XLogP: 3.48
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 143200047) is methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)C(Cc2ccc(N(C)C)cc2)N(C=O)C(=O)N[C@@H](C)c2ccc(OC)cc2)n1.

What is the InChIKey of methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is CLZBUNORHGXBQK-NVHKAFQKSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-17(19-8-12-21(37-4)13-9-19)28-27(36)32(16-33)23(14-18-6-10-20(11-7-18)31(2)3)24(34)30-26-29-22(15-39-26)25(35)38-5/h6-13,15-17,23H,14H2,1-5H3,(H,28,36)(H,29,30,34)/t17-,23?/m0/s1.

What are the key properties of methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate?

methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 143200047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).