(3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid

C34H40N4O6 — CID 146206786

IUPAC(3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3C)c2C)ccc1CNCCO
InChIInChI=1S/C34H40N4O6/c1-21-26(7-5-9-28(21)30-13-11-23(18-35-15-16-39)33(37-30)43-3)27-8-6-10-29(22(27)2)31-14-12-24(34(38-31)44-4)19-36-20-25(40)17-32(41)42/h5-14,25,35-36,39-40H,15-20H2,1-4H3,(H,41,42)/t25-/m0/s1
InChIKeyPGXXFPVFGYDEIV-VWLOTQADSA-N
MW600.72 g/mol
LogP4.12
Rot. Bonds15

About (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid

(3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid (PubChem CID 146206786) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
PubChem CID146206786
Molecular FormulaC34H40N4O6
Molecular Weight600.72 g/mol
Exact Mass600.29
IUPAC Name(3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3C)c2C)ccc1CNCCO
InChIInChI=1S/C34H40N4O6/c1-21-26(7-5-9-28(21)30-13-11-23(18-35-15-16-39)33(37-30)43-3)27-8-6-10-29(22(27)2)31-14-12-24(34(38-31)44-4)19-36-20-25(40)17-32(41)42/h5-14,25,35-36,39-40H,15-20H2,1-4H3,(H,41,42)/t25-/m0/s1
InChIKeyPGXXFPVFGYDEIV-VWLOTQADSA-N
XLogP4.12
TPSA146.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
The IUPAC name of (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid (CID 146206786) is (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
The canonical SMILES for (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3C)c2C)ccc1CNCCO.
What is the InChIKey of (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
The InChIKey is PGXXFPVFGYDEIV-VWLOTQADSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-21-26(7-5-9-28(21)30-13-11-23(18-35-15-16-39)33(37-30)43-3)27-8-6-10-29(22(27)2)31-14-12-24(34(38-31)44-4)19-36-20-25(40)17-32(41)42/h5-14,25,35-36,39-40H,15-20H2,1-4H3,(H,41,42)/t25-/m0/s1.
What are the key properties of (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
(3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid has a molecular weight of 600.72 g/mol, XLogP of 4.12, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4-[[6-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]butanoic acid is sourced from PubChem (CID 146206786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).