(3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid

C38H44N4O9 — CID 135361059

IUPAC(3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CN5C[C@@H](O)CC5=O)c(OC)n4)c3C)c2C)ccc1CNC[C@@H](O)CC(=O)O
InChIInChI=1S/C38H44N4O9/c1-23-27(21-50-33-13-11-25(37(40-33)48-3)17-39-18-29(43)16-36(46)47)7-5-9-31(23)32-10-6-8-28(24(32)2)22-51-34-14-12-26(38(41-34)49-4)19-42-20-30(44)15-35(42)45/h5-14,29-30,39,43-44H,15-22H2,1-4H3,(H,46,47)/t29-,30-/m0/s1
InChIKeyBZSJPEZJUAGLHY-KYJUHHDHSA-N
MW700.79 g/mol
LogP3.95
Rot. Bonds17

About (3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid

(3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid (PubChem CID 135361059) has the molecular formula C38H44N4O9 and a molecular weight of 700.79 g/mol. Its IUPAC name is (3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
PubChem CID135361059
Molecular FormulaC38H44N4O9
Molecular Weight700.79 g/mol
Exact Mass700.31
IUPAC Name(3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CN5C[C@@H](O)CC5=O)c(OC)n4)c3C)c2C)ccc1CNC[C@@H](O)CC(=O)O
InChIInChI=1S/C38H44N4O9/c1-23-27(21-50-33-13-11-25(37(40-33)48-3)17-39-18-29(43)16-36(46)47)7-5-9-31(23)32-10-6-8-28(24(32)2)22-51-34-14-12-26(38(41-34)49-4)19-42-20-30(44)15-35(42)45/h5-14,29-30,39,43-44H,15-22H2,1-4H3,(H,46,47)/t29-,30-/m0/s1
InChIKeyBZSJPEZJUAGLHY-KYJUHHDHSA-N
XLogP3.95
TPSA172.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-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-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
The IUPAC name of (3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid (CID 135361059) is (3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
The canonical SMILES for (3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CN5C[C@@H](O)CC5=O)c(OC)n4)c3C)c2C)ccc1CNC[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
The InChIKey is BZSJPEZJUAGLHY-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H44N4O9/c1-23-27(21-50-33-13-11-25(37(40-33)48-3)17-39-18-29(43)16-36(46)47)7-5-9-31(23)32-10-6-8-28(24(32)2)22-51-34-14-12-26(38(41-34)49-4)19-42-20-30(44)15-35(42)45/h5-14,29-30,39,43-44H,15-22H2,1-4H3,(H,46,47)/t29-,30-/m0/s1.
What are the key properties of (3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
(3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid has a molecular weight of 700.79 g/mol, XLogP of 3.95, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4-[[6-[[3-[3-[[5-[[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid is sourced from PubChem (CID 135361059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).