3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid

C38H46N4O8 — CID 154947177

IUPAC3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCC(C)C(=O)O)c(OC)n4)c3C)c2C)ccc1CNCC(C)C(=O)O
InChIInChI=1S/C38H46N4O8/c1-23(37(43)44)17-39-19-27-13-15-33(41-35(27)47-5)49-21-29-9-7-11-31(25(29)3)32-12-8-10-30(26(32)4)22-50-34-16-14-28(36(42-34)48-6)20-40-18-24(2)38(45)46/h7-16,23-24,39-40H,17-22H2,1-6H3,(H,43,44)(H,45,46)
InChIKeyXKAYRSWRDGJQQD-UHFFFAOYSA-N
MW686.81 g/mol
LogP5.56
Rot. Bonds19

About 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid

3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid (PubChem CID 154947177) has the molecular formula C38H46N4O8 and a molecular weight of 686.81 g/mol. Its IUPAC name is 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid
PubChem CID154947177
Molecular FormulaC38H46N4O8
Molecular Weight686.81 g/mol
Exact Mass686.33
IUPAC Name3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCC(C)C(=O)O)c(OC)n4)c3C)c2C)ccc1CNCC(C)C(=O)O
InChIInChI=1S/C38H46N4O8/c1-23(37(43)44)17-39-19-27-13-15-33(41-35(27)47-5)49-21-29-9-7-11-31(25(29)3)32-12-8-10-30(26(32)4)22-50-34-16-14-28(36(42-34)48-6)20-40-18-24(2)38(45)46/h7-16,23-24,39-40H,17-22H2,1-6H3,(H,43,44)(H,45,46)
InChIKeyXKAYRSWRDGJQQD-UHFFFAOYSA-N
XLogP5.56
TPSA161.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid (CID 154947177) is 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCC(C)C(=O)O)c(OC)n4)c3C)c2C)ccc1CNCC(C)C(=O)O.
What is the InChIKey of 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid?
The InChIKey is XKAYRSWRDGJQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O8/c1-23(37(43)44)17-39-19-27-13-15-33(41-35(27)47-5)49-21-29-9-7-11-31(25(29)3)32-12-8-10-30(26(32)4)22-50-34-16-14-28(36(42-34)48-6)20-40-18-24(2)38(45)46/h7-16,23-24,39-40H,17-22H2,1-6H3,(H,43,44)(H,45,46).
What are the key properties of 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid?
3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid has a molecular weight of 686.81 g/mol, XLogP of 5.56, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[3-[3-[[5-[(2-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 154947177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).