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

C30H30FN5O2 — CID 69011975

IUPAC3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-n2ccc(CNc3nc4ccccc4[nH]3)c2)cc1)C(=O)O
InChIInChI=1S/C30H30FN5O2/c1-3-22-16-23(31)14-19(2)28(22)33-27(29(37)38)15-20-8-10-24(11-9-20)36-13-12-21(18-36)17-32-30-34-25-6-4-5-7-26(25)35-30/h4-14,16,18,27,33H,3,15,17H2,1-2H3,(H,37,38)(H2,32,34,35)
InChIKeyXCNCTKJJSNJPGQ-UHFFFAOYSA-N
MW511.60 g/mol
LogP6.08
Rot. Bonds10

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

3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid (PubChem CID 69011975) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
PubChem CID69011975
Molecular FormulaC30H30FN5O2
Molecular Weight511.60 g/mol
Exact Mass511.24
IUPAC Name3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-n2ccc(CNc3nc4ccccc4[nH]3)c2)cc1)C(=O)O
InChIInChI=1S/C30H30FN5O2/c1-3-22-16-23(31)14-19(2)28(22)33-27(29(37)38)15-20-8-10-24(11-9-20)36-13-12-21(18-36)17-32-30-34-25-6-4-5-7-26(25)35-30/h4-14,16,18,27,33H,3,15,17H2,1-2H3,(H,37,38)(H2,32,34,35)
InChIKeyXCNCTKJJSNJPGQ-UHFFFAOYSA-N
XLogP6.08
TPSA94.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
The IUPAC name of 3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid (CID 69011975) is 3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid.
What is the SMILES notation for 3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
The canonical SMILES for 3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid is CCc1cc(F)cc(C)c1NC(Cc1ccc(-n2ccc(CNc3nc4ccccc4[nH]3)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
The InChIKey is XCNCTKJJSNJPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2/c1-3-22-16-23(31)14-19(2)28(22)33-27(29(37)38)15-20-8-10-24(11-9-20)36-13-12-21(18-36)17-32-30-34-25-6-4-5-7-26(25)35-30/h4-14,16,18,27,33H,3,15,17H2,1-2H3,(H,37,38)(H2,32,34,35).
What are the key properties of 3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid?
3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid has a molecular weight of 511.60 g/mol, XLogP of 6.08, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]pyrrol-1-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid is sourced from PubChem (CID 69011975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).