[(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium

C27H27Cl2N4O4S+ — CID 143005475

IUPAC[(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium
SMILESCSc1ccc(/C=C/C(=O)N2CC(C(=O)N[C@@H](Cc3cn(Cc4ccccc4)cn3)C(=O)[OH2+])C2)c(Cl)c1Cl
InChIInChI=1S/C27H26Cl2N4O4S/c1-38-22-9-7-18(24(28)25(22)29)8-10-23(34)33-13-19(14-33)26(35)31-21(27(36)37)11-20-15-32(16-30-20)12-17-5-3-2-4-6-17/h2-10,15-16,19,21H,11-14H2,1H3,(H,31,35)(H,36,37)/p+1/b10-8+/t21-/m0/s1
InChIKeyXMNHVRYXMPMWOE-DJGBTNNQSA-O
MW574.51 g/mol
LogP3.41
Rot. Bonds10

About [(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium

[(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium (PubChem CID 143005475) has the molecular formula C27H27Cl2N4O4S+ and a molecular weight of 574.51 g/mol. Its IUPAC name is [(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium.

Molecular Properties

Compound Name[(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium
PubChem CID143005475
Molecular FormulaC27H27Cl2N4O4S+
Molecular Weight574.51 g/mol
Exact Mass573.11
IUPAC Name[(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium
SMILESCSc1ccc(/C=C/C(=O)N2CC(C(=O)N[C@@H](Cc3cn(Cc4ccccc4)cn3)C(=O)[OH2+])C2)c(Cl)c1Cl
InChIInChI=1S/C27H26Cl2N4O4S/c1-38-22-9-7-18(24(28)25(22)29)8-10-23(34)33-13-19(14-33)26(35)31-21(27(36)37)11-20-15-32(16-30-20)12-17-5-3-2-4-6-17/h2-10,15-16,19,21H,11-14H2,1H3,(H,31,35)(H,36,37)/p+1/b10-8+/t21-/m0/s1
InChIKeyXMNHVRYXMPMWOE-DJGBTNNQSA-O
XLogP3.41
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium?
The IUPAC name of [(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium (CID 143005475) is [(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium.
What is the SMILES notation for [(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium?
The canonical SMILES for [(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium is CSc1ccc(/C=C/C(=O)N2CC(C(=O)N[C@@H](Cc3cn(Cc4ccccc4)cn3)C(=O)[OH2+])C2)c(Cl)c1Cl.
What is the InChIKey of [(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium?
The InChIKey is XMNHVRYXMPMWOE-DJGBTNNQSA-O. The full InChI is InChI=1S/C27H26Cl2N4O4S/c1-38-22-9-7-18(24(28)25(22)29)8-10-23(34)33-13-19(14-33)26(35)31-21(27(36)37)11-20-15-32(16-30-20)12-17-5-3-2-4-6-17/h2-10,15-16,19,21H,11-14H2,1H3,(H,31,35)(H,36,37)/p+1/b10-8+/t21-/m0/s1.
What are the key properties of [(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium?
[(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium has a molecular weight of 574.51 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoyl]oxidanium is sourced from PubChem (CID 143005475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).