3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid

C31H31N5O7S — CID 18404549

IUPAC3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid
SMILESCOc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NS(=O)(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C31H31N5O7S/c1-20-6-3-4-8-25(20)34-31(40)35-26-14-9-21(16-28(26)43-2)17-29(37)33-23-12-10-22(11-13-23)27(18-30(38)39)36-44(41,42)24-7-5-15-32-19-24/h3-16,19,27,36H,17-18H2,1-2H3,(H,33,37)(H,38,39)(H2,34,35,40)
InChIKeyLICXCRZAEBCKKE-UHFFFAOYSA-N
MW617.68 g/mol
LogP4.72
Rot. Bonds12

About 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid

3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid (PubChem CID 18404549) has the molecular formula C31H31N5O7S and a molecular weight of 617.68 g/mol. Its IUPAC name is 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid
PubChem CID18404549
Molecular FormulaC31H31N5O7S
Molecular Weight617.68 g/mol
Exact Mass617.19
IUPAC Name3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid
SMILESCOc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NS(=O)(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C31H31N5O7S/c1-20-6-3-4-8-25(20)34-31(40)35-26-14-9-21(16-28(26)43-2)17-29(37)33-23-12-10-22(11-13-23)27(18-30(38)39)36-44(41,42)24-7-5-15-32-19-24/h3-16,19,27,36H,17-18H2,1-2H3,(H,33,37)(H,38,39)(H2,34,35,40)
InChIKeyLICXCRZAEBCKKE-UHFFFAOYSA-N
XLogP4.72
TPSA175.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.68
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-Methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092805
3-[[2-Methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092806
3-[[2-Methoxy-5-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092807
N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-methoxyphenyl)acetamide
CID 172455684
N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxyphenyl)acetamide
CID 172465167
3-[4-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69536253
(2,2,2-Trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate
CID 87880009
3-(5-{3-Methoxy-4-[3-(2-methylphenyl)ureido]-phenylacetylamino}pyrid-2-yl)-propanoic acid
CID 12050526
3-[[2-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 18315169
3-[[2-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid
CID 18315171
3-[[2-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid
CID 18315194
3-[[2-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid
CID 18315200

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid (CID 18404549) is 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid is COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NS(=O)(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid?
The InChIKey is LICXCRZAEBCKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O7S/c1-20-6-3-4-8-25(20)34-31(40)35-26-14-9-21(16-28(26)43-2)17-29(37)33-23-12-10-22(11-13-23)27(18-30(38)39)36-44(41,42)24-7-5-15-32-19-24/h3-16,19,27,36H,17-18H2,1-2H3,(H,33,37)(H,38,39)(H2,34,35,40).
What are the key properties of 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid?
3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid has a molecular weight of 617.68 g/mol, XLogP of 4.72, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 18404549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).