methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate

C23H23ClN4O4 — CID 164916578

IUPACmethyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccn1)NCc1ccc(C(=O)Nc2cc(OC)ccn2)c(Cl)c1
InChIInChI=1S/C23H23ClN4O4/c1-31-17-8-10-26-21(13-17)28-22(29)18-7-6-15(11-19(18)24)14-27-20(23(30)32-2)12-16-5-3-4-9-25-16/h3-11,13,20,27H,12,14H2,1-2H3,(H,26,28,29)/t20-/m1/s1
InChIKeyWELQNFLBMQZRQX-HXUWFJFHSA-N
MW454.91 g/mol
LogP3.26
Rot. Bonds9

About methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate

methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate (PubChem CID 164916578) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate
PubChem CID164916578
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Namemethyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccn1)NCc1ccc(C(=O)Nc2cc(OC)ccn2)c(Cl)c1
InChIInChI=1S/C23H23ClN4O4/c1-31-17-8-10-26-21(13-17)28-22(29)18-7-6-15(11-19(18)24)14-27-20(23(30)32-2)12-16-5-3-4-9-25-16/h3-11,13,20,27H,12,14H2,1-2H3,(H,26,28,29)/t20-/m1/s1
InChIKeyWELQNFLBMQZRQX-HXUWFJFHSA-N
XLogP3.26
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate?
The IUPAC name of methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate (CID 164916578) is methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate?
The canonical SMILES for methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate is COC(=O)[C@@H](Cc1ccccn1)NCc1ccc(C(=O)Nc2cc(OC)ccn2)c(Cl)c1.
What is the InChIKey of methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate?
The InChIKey is WELQNFLBMQZRQX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-31-17-8-10-26-21(13-17)28-22(29)18-7-6-15(11-19(18)24)14-27-20(23(30)32-2)12-16-5-3-4-9-25-16/h3-11,13,20,27H,12,14H2,1-2H3,(H,26,28,29)/t20-/m1/s1.
What are the key properties of methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate?
methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate has a molecular weight of 454.91 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 164916578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).