methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate

C28H30Cl2N4O4S — CID 70339210

About methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate

methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate (PubChem CID 70339210) has the molecular formula C28H30Cl2N4O4S and a molecular weight of 589.55 g/mol. Its IUPAC name is methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate
• PubChem CID: 70339210
• Molecular Formula: C28H30Cl2N4O4S
• Molecular Weight: 589.55 g/mol
• Exact Mass: 588.14
• IUPAC Name: methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CC1CN(Cc2ccccc2)C=N1)NC(=O)C1CN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)C1
• InChI: InChI=1S/C28H30Cl2N4O4S/c1-38-28(37)22(12-21-16-33(17-31-21)13-18-6-4-3-5-7-18)32-27(36)20-14-34(15-20)24(35)11-9-19-8-10-23(39-2)26(30)25(19)29/h3-11,17,20-22H,12-16H2,1-2H3,(H,32,36)/b11-9+/t21?,22-/m0/s1
• InChIKey: DHSVTWBRNVOPLV-ICSAXFBRSA-N
• XLogP: 4.15
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate (CID 70339210) is methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate is COC(=O)[C@H](CC1CN(Cc2ccccc2)C=N1)NC(=O)C1CN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)C1.

What is the InChIKey of methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate?

The InChIKey is DHSVTWBRNVOPLV-ICSAXFBRSA-N. The full InChI is InChI=1S/C28H30Cl2N4O4S/c1-38-28(37)22(12-21-16-33(17-31-21)13-18-6-4-3-5-7-18)32-27(36)20-14-34(15-20)24(35)11-9-19-8-10-23(39-2)26(30)25(19)29/h3-11,17,20-22H,12-16H2,1-2H3,(H,32,36)/b11-9+/t21?,22-/m0/s1.

What are the key properties of methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate?

methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate has a molecular weight of 589.55 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 70339210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).