tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate

C26H30N4O6 — CID 108920274

IUPACtert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H30N4O6/c1-26(2,3)36-25(35)27-15-14-22(32)29-20-12-7-6-11-19(20)28-21(31)13-8-16-30-23(33)17-9-4-5-10-18(17)24(30)34/h4-7,9-12H,8,13-16H2,1-3H3,(H,27,35)(H,28,31)(H,29,32)
InChIKeyAGNJUHMNZABBIS-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.55
Rot. Bonds9

About tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate (PubChem CID 108920274) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
PubChem CID108920274
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Nametert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H30N4O6/c1-26(2,3)36-25(35)27-15-14-22(32)29-20-12-7-6-11-19(20)28-21(31)13-8-16-30-23(33)17-9-4-5-10-18(17)24(30)34/h4-7,9-12H,8,13-16H2,1-3H3,(H,27,35)(H,28,31)(H,29,32)
InChIKeyAGNJUHMNZABBIS-UHFFFAOYSA-N
XLogP3.55
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.55
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

tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920858
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006
tert-butyl N-[3-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920470
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110
tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921633
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933494
tert-butyl N-[2-[6-(1,3-dioxoisoindol-2-yl)hex-2-enoylamino]phenyl]carbamate
CID 67283311
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
tert-butyl N-[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920847
11-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)undecanamide
CID 3362630
tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate (CID 108920274) is tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate?
The InChIKey is AGNJUHMNZABBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-26(2,3)36-25(35)27-15-14-22(32)29-20-12-7-6-11-19(20)28-21(31)13-8-16-30-23(33)17-9-4-5-10-18(17)24(30)34/h4-7,9-12H,8,13-16H2,1-3H3,(H,27,35)(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate has a molecular weight of 494.55 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).