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

C32H37N5O3 — CID 24872189

IUPAC3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4nc5ccccc5[nH]4)CC3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C32H37N5O3/c1-20-16-21(2)29(22(3)17-20)30(38)34-28(31(39)40)18-23-8-10-25(11-9-23)37-14-12-24(13-15-37)19-33-32-35-26-6-4-5-7-27(26)36-32/h4-11,16-17,24,28H,12-15,18-19H2,1-3H3,(H,34,38)(H,39,40)(H2,33,35,36)
InChIKeyCJQBRSWCDQZXGS-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.24
Rot. Bonds9

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

3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 24872189) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID24872189
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4nc5ccccc5[nH]4)CC3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C32H37N5O3/c1-20-16-21(2)29(22(3)17-20)30(38)34-28(31(39)40)18-23-8-10-25(11-9-23)37-14-12-24(13-15-37)19-33-32-35-26-6-4-5-7-27(26)36-32/h4-11,16-17,24,28H,12-15,18-19H2,1-3H3,(H,34,38)(H,39,40)(H2,33,35,36)
InChIKeyCJQBRSWCDQZXGS-UHFFFAOYSA-N
XLogP5.24
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 24872189) is 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4nc5ccccc5[nH]4)CC3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is CJQBRSWCDQZXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-20-16-21(2)29(22(3)17-20)30(38)34-28(31(39)40)18-23-8-10-25(11-9-23)37-14-12-24(13-15-37)19-33-32-35-26-6-4-5-7-27(26)36-32/h4-11,16-17,24,28H,12-15,18-19H2,1-3H3,(H,34,38)(H,39,40)(H2,33,35,36).
What are the key properties of 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 539.68 g/mol, XLogP of 5.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 24872189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).