3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C29H28N4O6S — CID 22092806

IUPAC3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3cccnc3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C29H28N4O6S/c1-39-26-13-12-23(16-27(26)40(37,38)33-25(17-28(34)35)21-8-3-2-4-9-21)22-10-5-11-24(15-22)32-29(36)31-19-20-7-6-14-30-18-20/h2-16,18,25,33H,17,19H2,1H3,(H,34,35)(H2,31,32,36)
InChIKeyDQXKSLHFXHKCEX-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.57
Rot. Bonds11

About 3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22092806) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID22092806
Molecular FormulaC29H28N4O6S
Molecular Weight560.63 g/mol
Exact Mass560.17
IUPAC Name3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3cccnc3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C29H28N4O6S/c1-39-26-13-12-23(16-27(26)40(37,38)33-25(17-28(34)35)21-8-3-2-4-9-21)22-10-5-11-24(15-22)32-29(36)31-19-20-7-6-14-30-18-20/h2-16,18,25,33H,17,19H2,1H3,(H,34,35)(H2,31,32,36)
InChIKeyDQXKSLHFXHKCEX-UHFFFAOYSA-N
XLogP4.57
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092797
3-[[2-Methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092801
3-[[2-Methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092805
3-[[2-Methoxy-5-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092807
3-[[5-[3-(Benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092931
2-methoxy-N-[2-[3-[(2-methoxy-5-pyridin-3-ylphenyl)sulfonylamino]anilino]ethyl]benzamide
CID 122191827
3-[[2-Methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 44305804
3-(4-{[2-Methoxy-5-(propan-2-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66610953
(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901424
(2S)-2-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-[[(4-methoxyphenyl)methyl-(4-pyridylmethyl)carbamoyl]amino]hexanoic acid
CID 513760
3-(Phenylmethoxycarbonylamino)-3-[3-[[3-(pyridin-4-ylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 9851416
3-[4-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridin-3-ylsulfonylamino)propanoic acid
CID 18404549

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22092806) is 3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)NCc3cccnc3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is DQXKSLHFXHKCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S/c1-39-26-13-12-23(16-27(26)40(37,38)33-25(17-28(34)35)21-8-3-2-4-9-21)22-10-5-11-24(15-22)32-29(36)31-19-20-7-6-14-30-18-20/h2-16,18,25,33H,17,19H2,1H3,(H,34,35)(H2,31,32,36).
What are the key properties of 3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 560.63 g/mol, XLogP of 4.57, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22092806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).