8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate

C97H104N4O19S2 — CID 158503133

IUPAC8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate
SMILESCNC(=O)CCCCCCC(=O)Oc1ccccc1.O=C(CCCCCCC(=O)Oc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.O=C(O)CCCCCCC(=O)Oc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C41H42N2O8S.C41H41NO8S.C15H21NO3/c44-26-28-17-19-29(20-18-28)35-25-34(27-52-41-42-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)48-37(46)16-10-2-1-9-15-36(45)43-47;43-26-28-17-19-29(20-18-28)35-25-34(27-51-41-42-38(30-11-5-3-6-12-30)39(50-41)31-13-7-4-8-14-31)48-40(49-35)32-21-23-33(24-22-32)47-37(46)16-10-2-1-9-15-36(44)45;1-16-14(17)11-7-2-3-8-12-15(18)19-13-9-5-4-6-10-13/h3-8,11-14,17-24,34-35,40,44,47H,1-2,9-10,15-16,25-27H2,(H,43,45);3-8,11-14,17-24,34-35,40,43H,1-2,9-10,15-16,25-27H2,(H,44,45);4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,17)/t2*34-,35+,40+;/m11./s1
InChIKeyHKDKESCVLYZANN-ZFTUWVFXSA-N
MW1694.04 g/mol
LogP20.44
Rot. Bonds40

About 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate

8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate (PubChem CID 158503133) has the molecular formula C97H104N4O19S2 and a molecular weight of 1694.04 g/mol. Its IUPAC name is 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate.

Molecular Properties

Compound Name8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate
PubChem CID158503133
Molecular FormulaC97H104N4O19S2
Molecular Weight1694.04 g/mol
Exact Mass1692.67
IUPAC Name8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate
SMILESCNC(=O)CCCCCCC(=O)Oc1ccccc1.O=C(CCCCCCC(=O)Oc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.O=C(O)CCCCCCC(=O)Oc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C41H42N2O8S.C41H41NO8S.C15H21NO3/c44-26-28-17-19-29(20-18-28)35-25-34(27-52-41-42-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)48-37(46)16-10-2-1-9-15-36(45)43-47;43-26-28-17-19-29(20-18-28)35-25-34(27-51-41-42-38(30-11-5-3-6-12-30)39(50-41)31-13-7-4-8-14-31)48-40(49-35)32-21-23-33(24-22-32)47-37(46)16-10-2-1-9-15-36(44)45;1-16-14(17)11-7-2-3-8-12-15(18)19-13-9-5-4-6-10-13/h3-8,11-14,17-24,34-35,40,44,47H,1-2,9-10,15-16,25-27H2,(H,43,45);3-8,11-14,17-24,34-35,40,43H,1-2,9-10,15-16,25-27H2,(H,44,45);4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,17)/t2*34-,35+,40+;/m11./s1
InChIKeyHKDKESCVLYZANN-ZFTUWVFXSA-N
XLogP20.44
TPSA324.07 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds40
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001694.04
LogP ≤ 520.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate with MolForge

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Related Compounds

N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide
CID 6675816
N-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
CID 6675801
5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6675794
7-[[2-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6675836
N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
CID 3626136
N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide
CID 3623460
6-[[3-[3-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6679445
6-acetamido-N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 5146251
[4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6698421
2,2,2-trichloro-N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6703920
N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 5146246
[(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6707238

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate?
The IUPAC name of 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate (CID 158503133) is 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate.
What is the SMILES notation for 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate?
The canonical SMILES for 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate is CNC(=O)CCCCCCC(=O)Oc1ccccc1.O=C(CCCCCCC(=O)Oc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.O=C(O)CCCCCCC(=O)Oc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate?
The InChIKey is HKDKESCVLYZANN-ZFTUWVFXSA-N. The full InChI is InChI=1S/C41H42N2O8S.C41H41NO8S.C15H21NO3/c44-26-28-17-19-29(20-18-28)35-25-34(27-52-41-42-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)48-37(46)16-10-2-1-9-15-36(45)43-47;43-26-28-17-19-29(20-18-28)35-25-34(27-51-41-42-38(30-11-5-3-6-12-30)39(50-41)31-13-7-4-8-14-31)48-40(49-35)32-21-23-33(24-22-32)47-37(46)16-10-2-1-9-15-36(44)45;1-16-14(17)11-7-2-3-8-12-15(18)19-13-9-5-4-6-10-13/h3-8,11-14,17-24,34-35,40,44,47H,1-2,9-10,15-16,25-27H2,(H,43,45);3-8,11-14,17-24,34-35,40,43H,1-2,9-10,15-16,25-27H2,(H,44,45);4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,17)/t2*34-,35+,40+;/m11./s1.
What are the key properties of 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate?
8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate has a molecular weight of 1694.04 g/mol, XLogP of 20.44, 40 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate is sourced from PubChem (CID 158503133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).