(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid

C29H34ClN3O5 — CID 139613633

IUPAC(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCCCCc1nc(Cl)c(COC(=O)c2ccccc2)n1Cc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1
InChIInChI=1S/C29H34ClN3O5/c1-4-6-12-24-31-26(30)23(18-38-29(37)22-10-8-7-9-11-22)33(24)17-20-13-15-21(16-14-20)27(34)32-25(28(35)36)19(3)5-2/h7-11,13-16,19,25H,4-6,12,17-18H2,1-3H3,(H,32,34)(H,35,36)/t19-,25-/m0/s1
InChIKeyMOKOJNJQUHVESG-DFBJGRDBSA-N
MW540.06 g/mol
LogP5.51
Rot. Bonds13

About (2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid (PubChem CID 139613633) has the molecular formula C29H34ClN3O5 and a molecular weight of 540.06 g/mol. Its IUPAC name is (2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
PubChem CID139613633
Molecular FormulaC29H34ClN3O5
Molecular Weight540.06 g/mol
Exact Mass539.22
IUPAC Name(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCCCCc1nc(Cl)c(COC(=O)c2ccccc2)n1Cc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1
InChIInChI=1S/C29H34ClN3O5/c1-4-6-12-24-31-26(30)23(18-38-29(37)22-10-8-7-9-11-22)33(24)17-20-13-15-21(16-14-20)27(34)32-25(28(35)36)19(3)5-2/h7-11,13-16,19,25H,4-6,12,17-18H2,1-3H3,(H,32,34)(H,35,36)/t19-,25-/m0/s1
InChIKeyMOKOJNJQUHVESG-DFBJGRDBSA-N
XLogP5.51
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
CID 139613611
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
2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid
CID 19799002
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
CID 19815339
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837
(2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid
CID 119194190
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
CID 87443321
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate
CID 89302464
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate
CID 46851586

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid (CID 139613633) is (2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid is CCCCc1nc(Cl)c(COC(=O)c2ccccc2)n1Cc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1.
What is the InChIKey of (2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is MOKOJNJQUHVESG-DFBJGRDBSA-N. The full InChI is InChI=1S/C29H34ClN3O5/c1-4-6-12-24-31-26(30)23(18-38-29(37)22-10-8-7-9-11-22)33(24)17-20-13-15-21(16-14-20)27(34)32-25(28(35)36)19(3)5-2/h7-11,13-16,19,25H,4-6,12,17-18H2,1-3H3,(H,32,34)(H,35,36)/t19-,25-/m0/s1.
What are the key properties of (2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 540.06 g/mol, XLogP of 5.51, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 139613633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).