[1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate

C38H41FN6O8S — CID 86345739

IUPAC[1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate
SMILESCOc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(OC(=O)C(C)(C)N)C(C)C)c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C38H41FN6O8S/c1-22(2)34(52-35(47)38(4,5)40)53-37(48)45(30-18-17-29(54(7,49)50)20-31(30)51-6)36-42-32-19-12-26(21-44(32)43-36)25-10-15-28(16-11-25)41-33(46)23(3)24-8-13-27(39)14-9-24/h8-23,34H,40H2,1-7H3,(H,41,46)/t23-,34?/m1/s1
InChIKeyJOWLOYNCDYVCIE-KJLUBMIJSA-N
MW760.85 g/mol
LogP6.23
Rot. Bonds12

About [1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate

[1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate (PubChem CID 86345739) has the molecular formula C38H41FN6O8S and a molecular weight of 760.85 g/mol. Its IUPAC name is [1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name[1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate
PubChem CID86345739
Molecular FormulaC38H41FN6O8S
Molecular Weight760.85 g/mol
Exact Mass760.27
IUPAC Name[1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate
SMILESCOc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(OC(=O)C(C)(C)N)C(C)C)c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C38H41FN6O8S/c1-22(2)34(52-35(47)38(4,5)40)53-37(48)45(30-18-17-29(54(7,49)50)20-31(30)51-6)36-42-32-19-12-26(21-44(32)43-36)25-10-15-28(16-11-25)41-33(46)23(3)24-8-13-27(39)14-9-24/h8-23,34H,40H2,1-7H3,(H,41,46)/t23-,34?/m1/s1
InChIKeyJOWLOYNCDYVCIE-KJLUBMIJSA-N
XLogP6.23
TPSA184.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate?
The IUPAC name of [1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate (CID 86345739) is [1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate.
What is the SMILES notation for [1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate?
The canonical SMILES for [1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate is COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(OC(=O)C(C)(C)N)C(C)C)c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of [1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate?
The InChIKey is JOWLOYNCDYVCIE-KJLUBMIJSA-N. The full InChI is InChI=1S/C38H41FN6O8S/c1-22(2)34(52-35(47)38(4,5)40)53-37(48)45(30-18-17-29(54(7,49)50)20-31(30)51-6)36-42-32-19-12-26(21-44(32)43-36)25-10-15-28(16-11-25)41-33(46)23(3)24-8-13-27(39)14-9-24/h8-23,34H,40H2,1-7H3,(H,41,46)/t23-,34?/m1/s1.
What are the key properties of [1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate?
[1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate has a molecular weight of 760.85 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-2-methylpropyl] 2-amino-2-methylpropanoate is sourced from PubChem (CID 86345739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).