3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C31H31N5O3 — CID 24874681

IUPAC3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(-c3ccc(CNc4nc5ccccc5[nH]4)[nH]3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C31H31N5O3/c1-18-14-19(2)28(20(3)15-18)29(37)34-27(30(38)39)16-21-8-10-22(11-9-21)24-13-12-23(33-24)17-32-31-35-25-6-4-5-7-26(25)36-31/h4-15,27,33H,16-17H2,1-3H3,(H,34,37)(H,38,39)(H2,32,35,36)
InChIKeyKYIGYJNWWZVIQD-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.52
Rot. Bonds9

About 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 24874681) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID24874681
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(-c3ccc(CNc4nc5ccccc5[nH]4)[nH]3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C31H31N5O3/c1-18-14-19(2)28(20(3)15-18)29(37)34-27(30(38)39)16-21-8-10-22(11-9-21)24-13-12-23(33-24)17-32-31-35-25-6-4-5-7-26(25)36-31/h4-15,27,33H,16-17H2,1-3H3,(H,34,37)(H,38,39)(H2,32,35,36)
InChIKeyKYIGYJNWWZVIQD-UHFFFAOYSA-N
XLogP5.52
TPSA122.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 24874681) is 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)NC(Cc2ccc(-c3ccc(CNc4nc5ccccc5[nH]4)[nH]3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is KYIGYJNWWZVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-18-14-19(2)28(20(3)15-18)29(37)34-27(30(38)39)16-21-8-10-22(11-9-21)24-13-12-23(33-24)17-32-31-35-25-6-4-5-7-26(25)36-31/h4-15,27,33H,16-17H2,1-3H3,(H,34,37)(H,38,39)(H2,32,35,36).
What are the key properties of 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.52, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 24874681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).