tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate

C40H57N7O5S — CID 164557408

IUPACtert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
SMILESCNC(=O)C(CCC=O)N1Cc2cc(N3CCC(CN4CCN(c5cccc(SN6CCC(NC(=O)OC(C)(C)C)CC6)c5)CC4)CC3)ccc2C1=O
InChIInChI=1S/C40H57N7O5S/c1-40(2,3)52-39(51)42-31-14-18-46(19-15-31)53-34-8-5-7-32(26-34)45-22-20-43(21-23-45)27-29-12-16-44(17-13-29)33-10-11-35-30(25-33)28-47(38(35)50)36(9-6-24-48)37(49)41-4/h5,7-8,10-11,24-26,29,31,36H,6,9,12-23,27-28H2,1-4H3,(H,41,49)(H,42,51)
InChIKeyMAXQINCVDONHRX-UHFFFAOYSA-N
MW748.01 g/mol
LogP4.77
Rot. Bonds12

About tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate (PubChem CID 164557408) has the molecular formula C40H57N7O5S and a molecular weight of 748.01 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
PubChem CID164557408
Molecular FormulaC40H57N7O5S
Molecular Weight748.01 g/mol
Exact Mass747.41
IUPAC Nametert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
SMILESCNC(=O)C(CCC=O)N1Cc2cc(N3CCC(CN4CCN(c5cccc(SN6CCC(NC(=O)OC(C)(C)C)CC6)c5)CC4)CC3)ccc2C1=O
InChIInChI=1S/C40H57N7O5S/c1-40(2,3)52-39(51)42-31-14-18-46(19-15-31)53-34-8-5-7-32(26-34)45-22-20-43(21-23-45)27-29-12-16-44(17-13-29)33-10-11-35-30(25-33)28-47(38(35)50)36(9-6-24-48)37(49)41-4/h5,7-8,10-11,24-26,29,31,36H,6,9,12-23,27-28H2,1-4H3,(H,41,49)(H,42,51)
InChIKeyMAXQINCVDONHRX-UHFFFAOYSA-N
XLogP4.77
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.01
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate with MolForge

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Related Compounds

N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
CID 164557340
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane
CID 170639251
2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
CID 167480600
tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 165137618
tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate
CID 170639065
tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 170737740
benzenethiol;ethane;N-methylmethanamine;N-methyl-2-[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide;2-[6-[methyl(propyl)amino]-3-oxo-1H-isoindol-2-yl]pentanedial;piperidin-4-amine
CID 178004632
N-methyl-5-oxo-2-[3-oxo-6-(3-oxopropyl)-1H-isoindol-2-yl]pentanamide
CID 163294263
N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 166701395
2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167232625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate (CID 164557408) is tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate is CNC(=O)C(CCC=O)N1Cc2cc(N3CCC(CN4CCN(c5cccc(SN6CCC(NC(=O)OC(C)(C)C)CC6)c5)CC4)CC3)ccc2C1=O.
What is the InChIKey of tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate?
The InChIKey is MAXQINCVDONHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N7O5S/c1-40(2,3)52-39(51)42-31-14-18-46(19-15-31)53-34-8-5-7-32(26-34)45-22-20-43(21-23-45)27-29-12-16-44(17-13-29)33-10-11-35-30(25-33)28-47(38(35)50)36(9-6-24-48)37(49)41-4/h5,7-8,10-11,24-26,29,31,36H,6,9,12-23,27-28H2,1-4H3,(H,41,49)(H,42,51).
What are the key properties of tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate has a molecular weight of 748.01 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate is sourced from PubChem (CID 164557408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).