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

C30H29N5O3S — CID 69010060

IUPAC3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(-c3cnc(CNc4nc5ccccc5[nH]4)s3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C30H29N5O3S/c1-17-12-18(2)27(19(3)13-17)28(36)33-24(29(37)38)14-20-8-10-21(11-9-20)25-15-31-26(39-25)16-32-30-34-22-6-4-5-7-23(22)35-30/h4-13,15,24H,14,16H2,1-3H3,(H,33,36)(H,37,38)(H2,32,34,35)
InChIKeyUFHHQCPXXZFMHT-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.65
Rot. Bonds9

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

3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 69010060) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID69010060
Molecular FormulaC30H29N5O3S
Molecular Weight539.66 g/mol
Exact Mass539.20
IUPAC Name3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(-c3cnc(CNc4nc5ccccc5[nH]4)s3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C30H29N5O3S/c1-17-12-18(2)27(19(3)13-17)28(36)33-24(29(37)38)14-20-8-10-21(11-9-20)25-15-31-26(39-25)16-32-30-34-22-6-4-5-7-23(22)35-30/h4-13,15,24H,14,16H2,1-3H3,(H,33,36)(H,37,38)(H2,32,34,35)
InChIKeyUFHHQCPXXZFMHT-UHFFFAOYSA-N
XLogP5.65
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 69010060) is 3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)NC(Cc2ccc(-c3cnc(CNc4nc5ccccc5[nH]4)s3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is UFHHQCPXXZFMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-17-12-18(2)27(19(3)13-17)28(36)33-24(29(37)38)14-20-8-10-21(11-9-20)25-15-31-26(39-25)16-32-30-34-22-6-4-5-7-23(22)35-30/h4-13,15,24H,14,16H2,1-3H3,(H,33,36)(H,37,38)(H2,32,34,35).
What are the key properties of 3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 539.66 g/mol, XLogP of 5.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(1H-benzimidazol-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 69010060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).