(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-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

C44H46N4O10 — CID 155564751

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-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(OCc2cccc(-c3cccc(COc4ccc(CN[C@H](CO)C(=O)O)c(OCc5cncc(C#N)c5)c4)c3C)c2C)ccc1CN[C@H](CO)C(=O)O
InChIInChI=1S/C44H46N4O10/c1-27-33(25-56-35-12-10-31(41(15-35)55-3)20-47-39(22-49)43(51)52)6-4-8-37(27)38-9-5-7-34(28(38)2)26-57-36-13-11-32(21-48-40(23-50)44(53)54)42(16-36)58-24-30-14-29(17-45)18-46-19-30/h4-16,18-19,39-40,47-50H,20-26H2,1-3H3,(H,51,52)(H,53,54)/t39-,40-/m1/s1
InChIKeyRHTFKMFRAYRFAI-XRSDMRJBSA-N
MW790.87 g/mol
LogP5.05
Rot. Bonds21

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-methoxyphenyl]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-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 155564751) has the molecular formula C44H46N4O10 and a molecular weight of 790.87 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-methoxyphenyl]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-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID155564751
Molecular FormulaC44H46N4O10
Molecular Weight790.87 g/mol
Exact Mass790.32
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-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(OCc2cccc(-c3cccc(COc4ccc(CN[C@H](CO)C(=O)O)c(OCc5cncc(C#N)c5)c4)c3C)c2C)ccc1CN[C@H](CO)C(=O)O
InChIInChI=1S/C44H46N4O10/c1-27-33(25-56-35-12-10-31(41(15-35)55-3)20-47-39(22-49)43(51)52)6-4-8-37(27)38-9-5-7-34(28(38)2)26-57-36-13-11-32(21-48-40(23-50)44(53)54)42(16-36)58-24-30-14-29(17-45)18-46-19-30/h4-16,18-19,39-40,47-50H,20-26H2,1-3H3,(H,51,52)(H,53,54)/t39-,40-/m1/s1
InChIKeyRHTFKMFRAYRFAI-XRSDMRJBSA-N
XLogP5.05
TPSA212.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500790.87
LogP ≤ 55.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-methoxyphenyl]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-methoxyphenyl]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-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (CID 155564751) 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-methoxyphenyl]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-methoxyphenyl]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-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is COc1cc(OCc2cccc(-c3cccc(COc4ccc(CN[C@H](CO)C(=O)O)c(OCc5cncc(C#N)c5)c4)c3C)c2C)ccc1CN[C@H](CO)C(=O)O.
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-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is RHTFKMFRAYRFAI-XRSDMRJBSA-N. The full InChI is InChI=1S/C44H46N4O10/c1-27-33(25-56-35-12-10-31(41(15-35)55-3)20-47-39(22-49)43(51)52)6-4-8-37(27)38-9-5-7-34(28(38)2)26-57-36-13-11-32(21-48-40(23-50)44(53)54)42(16-36)58-24-30-14-29(17-45)18-46-19-30/h4-16,18-19,39-40,47-50H,20-26H2,1-3H3,(H,51,52)(H,53,54)/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]-2-methoxyphenyl]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-methoxyphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 790.87 g/mol, XLogP of 5.05, 21 rotatable bonds, 6 hydrogen bond donors, and 12 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-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155564751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).