Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate

C₃₀H₃₈ClN₃O₃S — CID 87218783

About Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate

Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 87218783) has the molecular formula C₃₀H₃₈ClN₃O₃S and a molecular weight of 556.17 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 87218783
• Molecular Formula: C₃₀H₃₈ClN₃O₃S
• Molecular Weight: 556.17 g/mol
• Exact Mass: 555.23
• IUPAC Name: methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
• SMILES: CCCCc1nc(Cl)c(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
• InChI: InChI=1S/C30H38ClN3O3S/c1-5-6-11-27-33-28(31)26(17-32-29(35)23(19-38)16-20(2)3)34(27)18-21-12-14-22(15-13-21)24-9-7-8-10-25(24)30(36)37-4/h7-10,12-15,20,23,38H,5-6,11,16-19H2,1-4H3,(H,32,35)
• InChIKey: FTGIHGMGIXXIEZ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 73.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.17
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate (CID 87218783) is methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc(Cl)c(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.

What is the InChIKey of Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is FTGIHGMGIXXIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O3S/c1-5-6-11-27-33-28(31)26(17-32-29(35)23(19-38)16-20(2)3)34(27)18-21-12-14-22(15-13-21)24-9-7-8-10-25(24)30(36)37-4/h7-10,12-15,20,23,38H,5-6,11,16-19H2,1-4H3,(H,32,35).

What are the key properties of Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate?

Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 556.17 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 87218783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87218783 — identifiers, structure, computed properties (public domain)

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