tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate

C26H37N3O4 — CID 108920619

IUPACtert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H37N3O4/c1-25(2,3)33-24(32)27-9-8-22(30)28-16-17-4-6-21(7-5-17)29-23(31)26-13-18-10-19(14-26)12-20(11-18)15-26/h4-7,18-20H,8-16H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyLGPKAVSHLPGBAN-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108920619) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108920619
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Nametert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H37N3O4/c1-25(2,3)33-24(32)27-9-8-22(30)28-16-17-4-6-21(7-5-17)29-23(31)26-13-18-10-19(14-26)12-20(11-18)15-26/h4-7,18-20H,8-16H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyLGPKAVSHLPGBAN-UHFFFAOYSA-N
XLogP4.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920684
tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate
CID 175843419
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[3-[[4-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920744
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate
CID 108920560
tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920736
tert-butyl N-[3-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920615
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349
diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium
CID 8948657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate (CID 108920619) is tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is LGPKAVSHLPGBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-25(2,3)33-24(32)27-9-8-22(30)28-16-17-4-6-21(7-5-17)29-23(31)26-13-18-10-19(14-26)12-20(11-18)15-26/h4-7,18-20H,8-16H2,1-3H3,(H,27,32)(H,28,30)(H,29,31).
What are the key properties of tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 455.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).