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

C49H46N6O10 — CID 155525943

IUPAC(2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]phenyl]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)c1
InChIInChI=1S/C49H46N6O10/c1-31-40(30-63-42-11-9-39(24-55-45(26-57)49(60)61)47(16-42)65-29-36-13-34(18-51)20-53-22-36)6-3-7-43(31)37-5-2-4-32(14-37)27-62-41-10-8-38(23-54-44(25-56)48(58)59)46(15-41)64-28-35-12-33(17-50)19-52-21-35/h2-16,19-22,44-45,54-57H,23-30H2,1H3,(H,58,59)(H,60,61)/t44-,45-/m1/s1
InChIKeyKBLKOEVXJNTHID-GSFSDPDBSA-N
MW878.94 g/mol
LogP5.58
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]phenyl]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]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 155525943) has the molecular formula C49H46N6O10 and a molecular weight of 878.94 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]phenyl]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]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID155525943
Molecular FormulaC49H46N6O10
Molecular Weight878.94 g/mol
Exact Mass878.33
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]phenyl]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)c1
InChIInChI=1S/C49H46N6O10/c1-31-40(30-63-42-11-9-39(24-55-45(26-57)49(60)61)47(16-42)65-29-36-13-34(18-51)20-53-22-36)6-3-7-43(31)37-5-2-4-32(14-37)27-62-41-10-8-38(23-54-44(25-56)48(58)59)46(15-41)64-28-35-12-33(17-50)19-52-21-35/h2-16,19-22,44-45,54-57H,23-30H2,1H3,(H,58,59)(H,60,61)/t44-,45-/m1/s1
InChIKeyKBLKOEVXJNTHID-GSFSDPDBSA-N
XLogP5.58
TPSA249.40 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500878.94
LogP ≤ 55.58
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]phenyl]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]phenyl]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]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 155525943) is (2R)-2-[[4-[[3-[3-[[4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]phenyl]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]phenyl]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]phenyl]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)c1.
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]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is KBLKOEVXJNTHID-GSFSDPDBSA-N. The full InChI is InChI=1S/C49H46N6O10/c1-31-40(30-63-42-11-9-39(24-55-45(26-57)49(60)61)47(16-42)65-29-36-13-34(18-51)20-53-22-36)6-3-7-43(31)37-5-2-4-32(14-37)27-62-41-10-8-38(23-54-44(25-56)48(58)59)46(15-41)64-28-35-12-33(17-50)19-52-21-35/h2-16,19-22,44-45,54-57H,23-30H2,1H3,(H,58,59)(H,60,61)/t44-,45-/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]phenyl]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]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 878.94 g/mol, XLogP of 5.58, 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]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155525943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).