6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

C39H45N5O6 — CID 6678065

IUPAC6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C39H45N5O6/c45-27-28-10-12-30(13-11-28)35-24-33(26-43-20-22-44(23-21-43)39-40-18-5-19-41-39)49-38(50-35)31-16-14-29(15-17-31)34-7-2-1-6-32(34)25-42-36(46)8-3-4-9-37(47)48/h1-2,5-7,10-19,33,35,38,45H,3-4,8-9,20-27H2,(H,42,46)(H,47,48)/t33-,35+,38+/m0/s1
InChIKeyJONRYZTZCDJTOD-LLSVDQBTSA-N
MW679.82 g/mol
LogP5.26
Rot. Bonds14

About 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 6678065) has the molecular formula C39H45N5O6 and a molecular weight of 679.82 g/mol. Its IUPAC name is 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
PubChem CID6678065
Molecular FormulaC39H45N5O6
Molecular Weight679.82 g/mol
Exact Mass679.34
IUPAC Name6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C39H45N5O6/c45-27-28-10-12-30(13-11-28)35-24-33(26-43-20-22-44(23-21-43)39-40-18-5-19-41-39)49-38(50-35)31-16-14-29(15-17-31)34-7-2-1-6-32(34)25-42-36(46)8-3-4-9-37(47)48/h1-2,5-7,10-19,33,35,38,45H,3-4,8-9,20-27H2,(H,42,46)(H,47,48)/t33-,35+,38+/m0/s1
InChIKeyJONRYZTZCDJTOD-LLSVDQBTSA-N
XLogP5.26
TPSA137.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 4215075
N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6701875
8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 3329777
8-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 6675407
4-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6699687
prop-2-enyl N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6696379
6-[[2-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6677633
7-[[2-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 3388396
4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 3586618
5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6678074
6-[[2-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6679073
6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6675617

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (CID 6678065) is 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?
The InChIKey is JONRYZTZCDJTOD-LLSVDQBTSA-N. The full InChI is InChI=1S/C39H45N5O6/c45-27-28-10-12-30(13-11-28)35-24-33(26-43-20-22-44(23-21-43)39-40-18-5-19-41-39)49-38(50-35)31-16-14-29(15-17-31)34-7-2-1-6-32(34)25-42-36(46)8-3-4-9-37(47)48/h1-2,5-7,10-19,33,35,38,45H,3-4,8-9,20-27H2,(H,42,46)(H,47,48)/t33-,35+,38+/m0/s1.
What are the key properties of 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?
6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 679.82 g/mol, XLogP of 5.26, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6678065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).