2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid

C24H26N6O5S — CID 91285065

IUPAC2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid
SMILESCCC(C(=O)O)C(NC(=O)c1cccc(NC(=O)c2sc(NC(=O)NC)nc2C)c1)c1cccnc1
InChIInChI=1S/C24H26N6O5S/c1-4-17(22(33)34)18(15-8-6-10-26-12-15)29-20(31)14-7-5-9-16(11-14)28-21(32)19-13(2)27-24(36-19)30-23(35)25-3/h5-12,17-18H,4H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)(H2,25,27,30,35)
InChIKeyQQKKIVGEEBFQNN-UHFFFAOYSA-N
MW510.58 g/mol
LogP3.43
Rot. Bonds9

About 2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid

2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid (PubChem CID 91285065) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid.

Molecular Properties

Compound Name2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid
PubChem CID91285065
Molecular FormulaC24H26N6O5S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Name2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid
SMILESCCC(C(=O)O)C(NC(=O)c1cccc(NC(=O)c2sc(NC(=O)NC)nc2C)c1)c1cccnc1
InChIInChI=1S/C24H26N6O5S/c1-4-17(22(33)34)18(15-8-6-10-26-12-15)29-20(31)14-7-5-9-16(11-14)28-21(32)19-13(2)27-24(36-19)30-23(35)25-3/h5-12,17-18H,4H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)(H2,25,27,30,35)
InChIKeyQQKKIVGEEBFQNN-UHFFFAOYSA-N
XLogP3.43
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid?
The IUPAC name of 2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid (CID 91285065) is 2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid.
What is the SMILES notation for 2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid?
The canonical SMILES for 2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid is CCC(C(=O)O)C(NC(=O)c1cccc(NC(=O)c2sc(NC(=O)NC)nc2C)c1)c1cccnc1.
What is the InChIKey of 2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid?
The InChIKey is QQKKIVGEEBFQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-4-17(22(33)34)18(15-8-6-10-26-12-15)29-20(31)14-7-5-9-16(11-14)28-21(32)19-13(2)27-24(36-19)30-23(35)25-3/h5-12,17-18H,4H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)(H2,25,27,30,35).
What are the key properties of 2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid?
2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid has a molecular weight of 510.58 g/mol, XLogP of 3.43, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-pyridin-3-ylmethyl]butanoic acid is sourced from PubChem (CID 91285065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).