tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate

C38H48N4O6 — CID 45486916

IUPACtert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate
SMILESCOc1ccc([C@@H](CCCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H48N4O6/c1-26(27-13-8-7-9-14-27)40-21-23-41(24-22-40)31-17-12-15-29-34(31)36(44)42(35(29)43)30(28-18-19-32(46-5)33(25-28)47-6)16-10-11-20-39-37(45)48-38(2,3)4/h7-9,12-15,17-19,25-26,30H,10-11,16,20-24H2,1-6H3,(H,39,45)/t26-,30-/m1/s1
InChIKeyKOLWWPAODLKMSJ-PDDLMNHVSA-N
MW656.82 g/mol
LogP6.62
Rot. Bonds12

About tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate

tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate (PubChem CID 45486916) has the molecular formula C38H48N4O6 and a molecular weight of 656.82 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate
PubChem CID45486916
Molecular FormulaC38H48N4O6
Molecular Weight656.82 g/mol
Exact Mass656.36
IUPAC Nametert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate
SMILESCOc1ccc([C@@H](CCCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H48N4O6/c1-26(27-13-8-7-9-14-27)40-21-23-41(24-22-40)31-17-12-15-29-34(31)36(44)42(35(29)43)30(28-18-19-32(46-5)33(25-28)47-6)16-10-11-20-39-37(45)48-38(2,3)4/h7-9,12-15,17-19,25-26,30H,10-11,16,20-24H2,1-6H3,(H,39,45)/t26-,30-/m1/s1
InChIKeyKOLWWPAODLKMSJ-PDDLMNHVSA-N
XLogP6.62
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate (CID 45486916) is tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate is COc1ccc([C@@H](CCCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate?
The InChIKey is KOLWWPAODLKMSJ-PDDLMNHVSA-N. The full InChI is InChI=1S/C38H48N4O6/c1-26(27-13-8-7-9-14-27)40-21-23-41(24-22-40)31-17-12-15-29-34(31)36(44)42(35(29)43)30(28-18-19-32(46-5)33(25-28)47-6)16-10-11-20-39-37(45)48-38(2,3)4/h7-9,12-15,17-19,25-26,30H,10-11,16,20-24H2,1-6H3,(H,39,45)/t26-,30-/m1/s1.
What are the key properties of tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate?
tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate has a molecular weight of 656.82 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate is sourced from PubChem (CID 45486916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).