tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C29H44N4O9 — CID 166727046

IUPACtert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(CCNC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(=O)NCCOCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H44N4O9/c1-19(12-13-31-26(37)41-28(2,3)4)18-22(32-27(38)42-29(5,6)7)23(34)30-14-15-39-16-17-40-33-24(35)20-10-8-9-11-21(20)25(33)36/h8-11,19,22H,12-18H2,1-7H3,(H,30,34)(H,31,37)(H,32,38)
InChIKeyHSUOEBDISOXYEY-UHFFFAOYSA-N
MW592.69 g/mol
LogP3.18
Rot. Bonds14

About tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 166727046) has the molecular formula C29H44N4O9 and a molecular weight of 592.69 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID166727046
Molecular FormulaC29H44N4O9
Molecular Weight592.69 g/mol
Exact Mass592.31
IUPAC Nametert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(CCNC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(=O)NCCOCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H44N4O9/c1-19(12-13-31-26(37)41-28(2,3)4)18-22(32-27(38)42-29(5,6)7)23(34)30-14-15-39-16-17-40-33-24(35)20-10-8-9-11-21(20)25(33)36/h8-11,19,22H,12-18H2,1-7H3,(H,30,34)(H,31,37)(H,32,38)
InChIKeyHSUOEBDISOXYEY-UHFFFAOYSA-N
XLogP3.18
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
tert-butyl N-[2-[2-[3-(2-aminophenyl)propoxy]ethoxy]ethyl]carbamate
CID 159047578
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-[2-(2-methylheptanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 59595782
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate
CID 146583045
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-N-methylcarbamate
CID 59846673
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 122696603
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 166727046) is tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CC(CCNC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(=O)NCCOCCON1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is HSUOEBDISOXYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O9/c1-19(12-13-31-26(37)41-28(2,3)4)18-22(32-27(38)42-29(5,6)7)23(34)30-14-15-39-16-17-40-33-24(35)20-10-8-9-11-21(20)25(33)36/h8-11,19,22H,12-18H2,1-7H3,(H,30,34)(H,31,37)(H,32,38).
What are the key properties of tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 592.69 g/mol, XLogP of 3.18, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 166727046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).