5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

C34H35Cl2N3O6 — CID 6684040

IUPAC5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)O[C@@H]1Cn1cnc(Cl)c1Cl
InChIInChI=1S/C34H35Cl2N3O6/c1-21-28(18-39-20-38-32(35)33(39)36)44-34(45-31(21)24-13-11-22(19-40)12-14-24)27-8-3-7-26(16-27)25-6-2-5-23(15-25)17-37-29(41)9-4-10-30(42)43/h2-3,5-8,11-16,20-21,28,31,34,40H,4,9-10,17-19H2,1H3,(H,37,41)(H,42,43)/t21-,28+,31?,34+/m0/s1
InChIKeyWQZORDFAUZVNFW-GENWJBLLSA-N
MW652.58 g/mol
LogP6.71
Rot. Bonds12

About 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6684040) has the molecular formula C34H35Cl2N3O6 and a molecular weight of 652.58 g/mol. Its IUPAC name is 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
PubChem CID6684040
Molecular FormulaC34H35Cl2N3O6
Molecular Weight652.58 g/mol
Exact Mass651.19
IUPAC Name5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)O[C@@H]1Cn1cnc(Cl)c1Cl
InChIInChI=1S/C34H35Cl2N3O6/c1-21-28(18-39-20-38-32(35)33(39)36)44-34(45-31(21)24-13-11-22(19-40)12-14-24)27-8-3-7-26(16-27)25-6-2-5-23(15-25)17-37-29(41)9-4-10-30(42)43/h2-3,5-8,11-16,20-21,28,31,34,40H,4,9-10,17-19H2,1H3,(H,37,41)(H,42,43)/t21-,28+,31?,34+/m0/s1
InChIKeyWQZORDFAUZVNFW-GENWJBLLSA-N
XLogP6.71
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.58
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[3-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 4283642
5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6683948
4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6689714
4-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6683970
[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 3527784
5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 3636863
1-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6684047
N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
CID 4086894
5-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 3330722
6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 6689718
5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 4152924
5-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6683120

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 6684040) is 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)O[C@@H]1Cn1cnc(Cl)c1Cl.
What is the InChIKey of 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is WQZORDFAUZVNFW-GENWJBLLSA-N. The full InChI is InChI=1S/C34H35Cl2N3O6/c1-21-28(18-39-20-38-32(35)33(39)36)44-34(45-31(21)24-13-11-22(19-40)12-14-24)27-8-3-7-26(16-27)25-6-2-5-23(15-25)17-37-29(41)9-4-10-30(42)43/h2-3,5-8,11-16,20-21,28,31,34,40H,4,9-10,17-19H2,1H3,(H,37,41)(H,42,43)/t21-,28+,31?,34+/m0/s1.
What are the key properties of 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 652.58 g/mol, XLogP of 6.71, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6684040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).