[(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C38H50N6O7 — CID 89223947

IUPAC[(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESC=Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)NO)CC3)CC2)ccc1O
InChIInChI=1S/C38H50N6O7/c1-2-27-23-26(7-8-33(27)45)24-34(36(47)42-18-11-29(12-19-42)28-9-16-41(17-10-28)25-35(46)40-50)51-38(49)43-20-14-31(15-21-43)44-22-13-30-5-3-4-6-32(30)39-37(44)48/h2-8,23,28-29,31,34,45,50H,1,9-22,24-25H2,(H,39,48)(H,40,46)/t34-/m1/s1
InChIKeyUAEOODMGDICVLI-UUWRZZSWSA-N
MW702.85 g/mol
LogP4.09
Rot. Bonds9

About [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 89223947) has the molecular formula C38H50N6O7 and a molecular weight of 702.85 g/mol. Its IUPAC name is [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID89223947
Molecular FormulaC38H50N6O7
Molecular Weight702.85 g/mol
Exact Mass702.37
IUPAC Name[(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESC=Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)NO)CC3)CC2)ccc1O
InChIInChI=1S/C38H50N6O7/c1-2-27-23-26(7-8-33(27)45)24-34(36(47)42-18-11-29(12-19-42)28-9-16-41(17-10-28)25-35(46)40-50)51-38(49)43-20-14-31(15-21-43)44-22-13-30-5-3-4-6-32(30)39-37(44)48/h2-8,23,28-29,31,34,45,50H,1,9-22,24-25H2,(H,39,48)(H,40,46)/t34-/m1/s1
InChIKeyUAEOODMGDICVLI-UUWRZZSWSA-N
XLogP4.09
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.85
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid
CID 89223911
[(2R)-3-(4-hydroxy-3-methylphenyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 163732722
CID 89223905
CID 89223905
CID 89227842
CID 89227842
CID 89227847
CID 89227847
[(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301267
[3-(3-bromo-4-hydroxyphenyl)-1-[4-[(2R)-4-(hydroxycarbamoyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 87347155
CID 89223925
CID 89223925
[(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143294653
[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258382
CID 89227939
CID 89227939
[3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68675257

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 89223947) is [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is C=Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)NO)CC3)CC2)ccc1O.
What is the InChIKey of [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is UAEOODMGDICVLI-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H50N6O7/c1-2-27-23-26(7-8-33(27)45)24-34(36(47)42-18-11-29(12-19-42)28-9-16-41(17-10-28)25-35(46)40-50)51-38(49)43-20-14-31(15-21-43)44-22-13-30-5-3-4-6-32(30)39-37(44)48/h2-8,23,28-29,31,34,45,50H,1,9-22,24-25H2,(H,39,48)(H,40,46)/t34-/m1/s1.
What are the key properties of [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
[(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 702.85 g/mol, XLogP of 4.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(3-ethenyl-4-hydroxyphenyl)-1-[4-[1-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 89223947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).