benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate

C28H34ClN3O4 — CID 139613611

IUPACbenzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(C(=O)N[C@@H](C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H34ClN3O4/c1-4-5-11-24-30-26(29)23(17-33)32(24)16-20-12-14-22(15-13-20)27(34)31-25(19(2)3)28(35)36-18-21-9-7-6-8-10-21/h6-10,12-15,19,25,33H,4-5,11,16-18H2,1-3H3,(H,31,34)/t25-/m1/s1
InChIKeyFEHODJNNJFSFMQ-RUZDIDTESA-N
MW512.05 g/mol
LogP4.92
Rot. Bonds12

About benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate

benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate (PubChem CID 139613611) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
PubChem CID139613611
Molecular FormulaC28H34ClN3O4
Molecular Weight512.05 g/mol
Exact Mass511.22
IUPAC Namebenzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(C(=O)N[C@@H](C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H34ClN3O4/c1-4-5-11-24-30-26(29)23(17-33)32(24)16-20-12-14-22(15-13-20)27(34)31-25(19(2)3)28(35)36-18-21-9-7-6-8-10-21/h6-10,12-15,19,25,33H,4-5,11,16-18H2,1-3H3,(H,31,34)/t25-/m1/s1
InChIKeyFEHODJNNJFSFMQ-RUZDIDTESA-N
XLogP4.92
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 139613633
methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate
CID 139613589
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
CID 54410468
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
CID 10046848
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate (CID 139613611) is benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate is CCCCc1nc(Cl)c(CO)n1Cc1ccc(C(=O)N[C@@H](C(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate?
The InChIKey is FEHODJNNJFSFMQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-4-5-11-24-30-26(29)23(17-33)32(24)16-20-12-14-22(15-13-20)27(34)31-25(19(2)3)28(35)36-18-21-9-7-6-8-10-21/h6-10,12-15,19,25,33H,4-5,11,16-18H2,1-3H3,(H,31,34)/t25-/m1/s1.
What are the key properties of benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate?
benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate has a molecular weight of 512.05 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 139613611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).