benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate

C34H36FN3O6 — CID 122577389

IUPACbenzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)/C(F)=C/[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C34H36FN3O6/c1-22(2)30(37-34(43)44-21-24-9-4-3-5-10-24)29(35)19-25(31(40)36-26-16-14-23(20-39)15-17-26)11-8-18-38-32(41)27-12-6-7-13-28(27)33(38)42/h3-7,9-10,12-17,19,22,25,30,39H,8,11,18,20-21H2,1-2H3,(H,36,40)(H,37,43)/b29-19-/t25-,30+/m1/s1
InChIKeyHKEDMINSAHWMIH-FXIBFRGRSA-N
MW601.68 g/mol
LogP5.61
Rot. Bonds13

About benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate

benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate (PubChem CID 122577389) has the molecular formula C34H36FN3O6 and a molecular weight of 601.68 g/mol. Its IUPAC name is benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate
PubChem CID122577389
Molecular FormulaC34H36FN3O6
Molecular Weight601.68 g/mol
Exact Mass601.26
IUPAC Namebenzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)/C(F)=C/[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C34H36FN3O6/c1-22(2)30(37-34(43)44-21-24-9-4-3-5-10-24)29(35)19-25(31(40)36-26-16-14-23(20-39)15-17-26)11-8-18-38-32(41)27-12-6-7-13-28(27)33(38)42/h3-7,9-10,12-17,19,22,25,30,39H,8,11,18,20-21H2,1-2H3,(H,36,40)(H,37,43)/b29-19-/t25-,30+/m1/s1
InChIKeyHKEDMINSAHWMIH-FXIBFRGRSA-N
XLogP5.61
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide
CID 144870610
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9273395
[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
CID 88878050
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 34596309
methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
CID 10766387
benzyl N-[(1S)-1-[4-[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-1,2-dihydro-1,3-diazet-2-yl]-2-methylpropyl]carbamate
CID 118184500
(2R)-8-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenyloctanamide
CID 164676175
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate?
The IUPAC name of benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate (CID 122577389) is benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate?
The canonical SMILES for benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)/C(F)=C/[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate?
The InChIKey is HKEDMINSAHWMIH-FXIBFRGRSA-N. The full InChI is InChI=1S/C34H36FN3O6/c1-22(2)30(37-34(43)44-21-24-9-4-3-5-10-24)29(35)19-25(31(40)36-26-16-14-23(20-39)15-17-26)11-8-18-38-32(41)27-12-6-7-13-28(27)33(38)42/h3-7,9-10,12-17,19,22,25,30,39H,8,11,18,20-21H2,1-2H3,(H,36,40)(H,37,43)/b29-19-/t25-,30+/m1/s1.
What are the key properties of benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate?
benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate has a molecular weight of 601.68 g/mol, XLogP of 5.61, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z,3S,6R)-9-(1,3-dioxoisoindol-2-yl)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]carbamate is sourced from PubChem (CID 122577389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).