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

C29H28N4O6S — CID 102023131

IUPAC(3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3cccnc3)c2)cc1S(=O)(=O)N[C@@H](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)/t25-/m0/s1
InChIKeyDQXKSLHFXHKCEX-VWLOTQADSA-N
MW560.63 g/mol
LogP4.57
Rot. Bonds11

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

(3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 102023131) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is (3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID102023131
Molecular FormulaC29H28N4O6S
Molecular Weight560.63 g/mol
Exact Mass560.17
IUPAC Name(3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3cccnc3)c2)cc1S(=O)(=O)N[C@@H](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)/t25-/m0/s1
InChIKeyDQXKSLHFXHKCEX-VWLOTQADSA-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 (3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 102023131) is (3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)NCc3cccnc3)c2)cc1S(=O)(=O)N[C@@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is DQXKSLHFXHKCEX-VWLOTQADSA-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)/t25-/m0/s1.
What are the key properties of (3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(3S)-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 (3S)-3-[[2-methoxy-5-[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 102023131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).