2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid

C25H25N5O7S — CID 70202700

IUPAC2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)NCC(=O)NC(Cc3cccnc3)C(=O)O)c2)cc1
InChIInChI=1S/C25H25N5O7S/c1-16-7-9-20(10-8-16)38(36,37)30-25(35)28-19-6-2-5-18(13-19)23(32)27-15-22(31)29-21(24(33)34)12-17-4-3-11-26-14-17/h2-11,13-14,21H,12,15H2,1H3,(H,27,32)(H,29,31)(H,33,34)(H2,28,30,35)
InChIKeyWBZGATXYSKVWFW-UHFFFAOYSA-N
MW539.57 g/mol
LogP1.44
Rot. Bonds10

About 2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid

2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 70202700) has the molecular formula C25H25N5O7S and a molecular weight of 539.57 g/mol. Its IUPAC name is 2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID70202700
Molecular FormulaC25H25N5O7S
Molecular Weight539.57 g/mol
Exact Mass539.15
IUPAC Name2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)NCC(=O)NC(Cc3cccnc3)C(=O)O)c2)cc1
InChIInChI=1S/C25H25N5O7S/c1-16-7-9-20(10-8-16)38(36,37)30-25(35)28-19-6-2-5-18(13-19)23(32)27-15-22(31)29-21(24(33)34)12-17-4-3-11-26-14-17/h2-11,13-14,21H,12,15H2,1H3,(H,27,32)(H,29,31)(H,33,34)(H2,28,30,35)
InChIKeyWBZGATXYSKVWFW-UHFFFAOYSA-N
XLogP1.44
TPSA183.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid (CID 70202700) is 2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid is Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)NCC(=O)NC(Cc3cccnc3)C(=O)O)c2)cc1.
What is the InChIKey of 2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is WBZGATXYSKVWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O7S/c1-16-7-9-20(10-8-16)38(36,37)30-25(35)28-19-6-2-5-18(13-19)23(32)27-15-22(31)29-21(24(33)34)12-17-4-3-11-26-14-17/h2-11,13-14,21H,12,15H2,1H3,(H,27,32)(H,29,31)(H,33,34)(H2,28,30,35).
What are the key properties of 2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 539.57 g/mol, XLogP of 1.44, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 70202700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).