2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

C27H33N3O4S — CID 87218480

IUPAC2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCOc1ncc(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H33N3O4S/c1-4-34-27-29-15-22(14-28-25(31)21(17-35)13-18(2)3)30(27)16-19-9-11-20(12-10-19)23-7-5-6-8-24(23)26(32)33/h5-12,15,18,21,35H,4,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyQFDNRUOZMXOYHN-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.90
Rot. Bonds12

About 2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 87218480) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID87218480
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCOc1ncc(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H33N3O4S/c1-4-34-27-29-15-22(14-28-25(31)21(17-35)13-18(2)3)30(27)16-19-9-11-20(12-10-19)23-7-5-6-8-24(23)26(32)33/h5-12,15,18,21,35H,4,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyQFDNRUOZMXOYHN-UHFFFAOYSA-N
XLogP4.90
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-cyclopropyl-2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218649
2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87218622
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218888
2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 71554066
2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 25165465
4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid
CID 87218458
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87382507

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 87218480) is 2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCOc1ncc(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is QFDNRUOZMXOYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-4-34-27-29-15-22(14-28-25(31)21(17-35)13-18(2)3)30(27)16-19-9-11-20(12-10-19)23-7-5-6-8-24(23)26(32)33/h5-12,15,18,21,35H,4,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 495.65 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87218480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).