(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]phenyl]methylamino]-3-hydroxypropanoic acid

C43H44N4O9 — CID 155527906

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]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2ccc(CN[C@H](CO)C(=O)O)cc2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
InChIInChI=1S/C43H44N4O9/c1-27-33(25-54-35-12-9-29(10-13-35)20-46-39(22-48)42(50)51)5-3-7-37(27)38-8-4-6-34(28(38)2)26-55-36-14-11-32(21-47-40(23-49)43(52)53)41(16-36)56-24-31-15-30(17-44)18-45-19-31/h3-16,18-19,39-40,46-49H,20-26H2,1-2H3,(H,50,51)(H,52,53)/t39-,40-/m1/s1
InChIKeyWVPPTVRGGXBXCS-XRSDMRJBSA-N
MW760.84 g/mol
LogP5.04
Rot. Bonds20

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]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]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 155527906) has the molecular formula C43H44N4O9 and a molecular weight of 760.84 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]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]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID155527906
Molecular FormulaC43H44N4O9
Molecular Weight760.84 g/mol
Exact Mass760.31
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]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2ccc(CN[C@H](CO)C(=O)O)cc2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
InChIInChI=1S/C43H44N4O9/c1-27-33(25-54-35-12-9-29(10-13-35)20-46-39(22-48)42(50)51)5-3-7-37(27)38-8-4-6-34(28(38)2)26-55-36-14-11-32(21-47-40(23-49)43(52)53)41(16-36)56-24-31-15-30(17-44)18-45-19-31/h3-16,18-19,39-40,46-49H,20-26H2,1-2H3,(H,50,51)(H,52,53)/t39-,40-/m1/s1
InChIKeyWVPPTVRGGXBXCS-XRSDMRJBSA-N
XLogP5.04
TPSA203.49 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 55.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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]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]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]phenyl]methylamino]-3-hydroxypropanoic acid (CID 155527906) 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]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]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]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)cc2)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]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is WVPPTVRGGXBXCS-XRSDMRJBSA-N. The full InChI is InChI=1S/C43H44N4O9/c1-27-33(25-54-35-12-9-29(10-13-35)20-46-39(22-48)42(50)51)5-3-7-37(27)38-8-4-6-34(28(38)2)26-55-36-14-11-32(21-47-40(23-49)43(52)53)41(16-36)56-24-31-15-30(17-44)18-45-19-31/h3-16,18-19,39-40,46-49H,20-26H2,1-2H3,(H,50,51)(H,52,53)/t39-,40-/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]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]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 760.84 g/mol, XLogP of 5.04, 20 rotatable bonds, 6 hydrogen bond donors, and 11 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]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155527906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).