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

C29H28N4O6S — CID 102023127

IUPAC(3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C29H28N4O6S/c1-39-26-14-13-22(17-27(26)40(37,38)33-25(18-28(34)35)20-8-3-2-4-9-20)21-10-7-12-23(16-21)32-29(36)31-19-24-11-5-6-15-30-24/h2-17,25,33H,18-19H2,1H3,(H,34,35)(H2,31,32,36)/t25-/m1/s1
InChIKeyHRZWNPXKGZPYOR-RUZDIDTESA-N
MW560.63 g/mol
LogP4.57
Rot. Bonds11

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

(3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 102023127) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is (3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID102023127
Molecular FormulaC29H28N4O6S
Molecular Weight560.63 g/mol
Exact Mass560.17
IUPAC Name(3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C29H28N4O6S/c1-39-26-14-13-22(17-27(26)40(37,38)33-25(18-28(34)35)20-8-3-2-4-9-20)21-10-7-12-23(16-21)32-29(36)31-19-24-11-5-6-15-30-24/h2-17,25,33H,18-19H2,1H3,(H,34,35)(H2,31,32,36)/t25-/m1/s1
InChIKeyHRZWNPXKGZPYOR-RUZDIDTESA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 102023127) is (3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is HRZWNPXKGZPYOR-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28N4O6S/c1-39-26-14-13-22(17-27(26)40(37,38)33-25(18-28(34)35)20-8-3-2-4-9-20)21-10-7-12-23(16-21)32-29(36)31-19-24-11-5-6-15-30-24/h2-17,25,33H,18-19H2,1H3,(H,34,35)(H2,31,32,36)/t25-/m1/s1.
What are the key properties of (3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(3R)-3-[[2-methoxy-5-[3-(pyridin-2-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 (3R)-3-[[2-methoxy-5-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 102023127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).