3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid

C29H29FN6O2 — CID 69007437

IUPAC3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-n2cnc(CNc3nc4ccccc4[nH]3)c2)cc1)C(=O)O
InChIInChI=1S/C29H29FN6O2/c1-3-20-14-21(30)12-18(2)27(20)33-26(28(37)38)13-19-8-10-23(11-9-19)36-16-22(32-17-36)15-31-29-34-24-6-4-5-7-25(24)35-29/h4-12,14,16-17,26,33H,3,13,15H2,1-2H3,(H,37,38)(H2,31,34,35)
InChIKeyDNDIPMRIBQINAS-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.48
Rot. Bonds10

About 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid

3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid (PubChem CID 69007437) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
PubChem CID69007437
Molecular FormulaC29H29FN6O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC Name3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-n2cnc(CNc3nc4ccccc4[nH]3)c2)cc1)C(=O)O
InChIInChI=1S/C29H29FN6O2/c1-3-20-14-21(30)12-18(2)27(20)33-26(28(37)38)13-19-8-10-23(11-9-19)36-16-22(32-17-36)15-31-29-34-24-6-4-5-7-25(24)35-29/h4-12,14,16-17,26,33H,3,13,15H2,1-2H3,(H,37,38)(H2,31,34,35)
InChIKeyDNDIPMRIBQINAS-UHFFFAOYSA-N
XLogP5.48
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
The IUPAC name of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid (CID 69007437) is 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid.
What is the SMILES notation for 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
The canonical SMILES for 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid is CCc1cc(F)cc(C)c1NC(Cc1ccc(-n2cnc(CNc3nc4ccccc4[nH]3)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
The InChIKey is DNDIPMRIBQINAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-3-20-14-21(30)12-18(2)27(20)33-26(28(37)38)13-19-8-10-23(11-9-19)36-16-22(32-17-36)15-31-29-34-24-6-4-5-7-25(24)35-29/h4-12,14,16-17,26,33H,3,13,15H2,1-2H3,(H,37,38)(H2,31,34,35).
What are the key properties of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid has a molecular weight of 512.59 g/mol, XLogP of 5.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]imidazol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid is sourced from PubChem (CID 69007437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).