(2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C50H48N6O10 — CID 155536299

IUPAC(2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
InChIInChI=1S/C50H48N6O10/c1-31-39(29-63-41-11-9-37(23-55-45(25-57)49(59)60)47(15-41)65-27-35-13-33(17-51)19-53-21-35)5-3-7-43(31)44-8-4-6-40(32(44)2)30-64-42-12-10-38(24-56-46(26-58)50(61)62)48(16-42)66-28-36-14-34(18-52)20-54-22-36/h3-16,19-22,45-46,55-58H,23-30H2,1-2H3,(H,59,60)(H,61,62)/t45-,46-/m1/s1
InChIKeyUQKZHLYETJIJPW-AWSIMMLFSA-N
MW892.97 g/mol
LogP5.89
Rot. Bonds23

About (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 155536299) has the molecular formula C50H48N6O10 and a molecular weight of 892.97 g/mol. Its IUPAC name is (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID155536299
Molecular FormulaC50H48N6O10
Molecular Weight892.97 g/mol
Exact Mass892.34
IUPAC Name(2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
InChIInChI=1S/C50H48N6O10/c1-31-39(29-63-41-11-9-37(23-55-45(25-57)49(59)60)47(15-41)65-27-35-13-33(17-51)19-53-21-35)5-3-7-43(31)44-8-4-6-40(32(44)2)30-64-42-12-10-38(24-56-46(26-58)50(61)62)48(16-42)66-28-36-14-34(18-52)20-54-22-36/h3-16,19-22,45-46,55-58H,23-30H2,1-2H3,(H,59,60)(H,61,62)/t45-,46-/m1/s1
InChIKeyUQKZHLYETJIJPW-AWSIMMLFSA-N
XLogP5.89
TPSA249.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500892.97
LogP ≤ 55.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 155536299) is (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C.
What is the InChIKey of (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is UQKZHLYETJIJPW-AWSIMMLFSA-N. The full InChI is InChI=1S/C50H48N6O10/c1-31-39(29-63-41-11-9-37(23-55-45(25-57)49(59)60)47(15-41)65-27-35-13-33(17-51)19-53-21-35)5-3-7-43(31)44-8-4-6-40(32(44)2)30-64-42-12-10-38(24-56-46(26-58)50(61)62)48(16-42)66-28-36-14-34(18-52)20-54-22-36/h3-16,19-22,45-46,55-58H,23-30H2,1-2H3,(H,59,60)(H,61,62)/t45-,46-/m1/s1.
What are the key properties of (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 892.97 g/mol, XLogP of 5.89, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155536299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).