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

C28H26N4O6S — CID 102023125

IUPAC(3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)Nc3cccnc3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C28H26N4O6S/c1-38-25-13-12-21(20-9-5-10-22(15-20)30-28(35)31-23-11-6-14-29-18-23)16-26(25)39(36,37)32-24(17-27(33)34)19-7-3-2-4-8-19/h2-16,18,24,32H,17H2,1H3,(H,33,34)(H2,30,31,35)/t24-/m1/s1
InChIKeyPBBMXHJSLKNABH-XMMPIXPASA-N
MW546.61 g/mol
LogP4.90
Rot. Bonds10

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

(3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 102023125) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is (3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID102023125
Molecular FormulaC28H26N4O6S
Molecular Weight546.61 g/mol
Exact Mass546.16
IUPAC Name(3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)Nc3cccnc3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C28H26N4O6S/c1-38-25-13-12-21(20-9-5-10-22(15-20)30-28(35)31-23-11-6-14-29-18-23)16-26(25)39(36,37)32-24(17-27(33)34)19-7-3-2-4-8-19/h2-16,18,24,32H,17H2,1H3,(H,33,34)(H2,30,31,35)/t24-/m1/s1
InChIKeyPBBMXHJSLKNABH-XMMPIXPASA-N
XLogP4.90
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 102023125) is (3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)Nc3cccnc3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is PBBMXHJSLKNABH-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-38-25-13-12-21(20-9-5-10-22(15-20)30-28(35)31-23-11-6-14-29-18-23)16-26(25)39(36,37)32-24(17-27(33)34)19-7-3-2-4-8-19/h2-16,18,24,32H,17H2,1H3,(H,33,34)(H2,30,31,35)/t24-/m1/s1.
What are the key properties of (3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 546.61 g/mol, XLogP of 4.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 102023125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).