2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate

C42H46N2O8S — CID 140802846

IUPAC2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate
SMILESCC(C)(C)OC(=O)N(CCCCOC(=O)OCCON1C(=O)c2ccccc2C1=O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46N2O8S/c1-41(2,3)52-39(47)43(26-15-16-28-49-40(48)50-29-30-51-44-37(45)35-24-13-14-25-36(35)38(44)46)27-17-31-53-42(32-18-7-4-8-19-32,33-20-9-5-10-21-33)34-22-11-6-12-23-34/h4-14,18-25H,15-17,26-31H2,1-3H3
InChIKeyOVYBNUSEOUTAFY-UHFFFAOYSA-N
MW738.90 g/mol
LogP8.50
Rot. Bonds17

About 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate

2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate (PubChem CID 140802846) has the molecular formula C42H46N2O8S and a molecular weight of 738.90 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate
PubChem CID140802846
Molecular FormulaC42H46N2O8S
Molecular Weight738.90 g/mol
Exact Mass738.30
IUPAC Name2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate
SMILESCC(C)(C)OC(=O)N(CCCCOC(=O)OCCON1C(=O)c2ccccc2C1=O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46N2O8S/c1-41(2,3)52-39(47)43(26-15-16-28-49-40(48)50-29-30-51-44-37(45)35-24-13-14-25-36(35)38(44)46)27-17-31-53-42(32-18-7-4-8-19-32,33-20-9-5-10-21-33)34-22-11-6-12-23-34/h4-14,18-25H,15-17,26-31H2,1-3H3
InChIKeyOVYBNUSEOUTAFY-UHFFFAOYSA-N
XLogP8.50
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.90
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-N-methylcarbamate
CID 59846673
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 89282889
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid
CID 163429596
tert-butyl 3-phenylpropyl carbonate
CID 24789021
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl N-(2-hydroxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 67024101
2-(1,3-dioxoisoindol-2-yl)oxyethyl N-hex-5-enyl-N-methylcarbamate
CID 130304736
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate
CID 131732136
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate
CID 101096516
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate (CID 140802846) is 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate is CC(C)(C)OC(=O)N(CCCCOC(=O)OCCON1C(=O)c2ccccc2C1=O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate?
The InChIKey is OVYBNUSEOUTAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O8S/c1-41(2,3)52-39(47)43(26-15-16-28-49-40(48)50-29-30-51-44-37(45)35-24-13-14-25-36(35)38(44)46)27-17-31-53-42(32-18-7-4-8-19-32,33-20-9-5-10-21-33)34-22-11-6-12-23-34/h4-14,18-25H,15-17,26-31H2,1-3H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate?
2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate has a molecular weight of 738.90 g/mol, XLogP of 8.50, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate is sourced from PubChem (CID 140802846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).