tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate

C26H37N3O4 — CID 108917944

IUPACtert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H37N3O4/c1-25(2,3)33-24(32)28-16-23(31)27-15-20-6-4-5-7-21(20)29-22(30)14-26-11-17-8-18(12-26)10-19(9-17)13-26/h4-7,17-19H,8-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyFSAFDBYDZHZGIB-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108917944) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108917944
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Nametert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H37N3O4/c1-25(2,3)33-24(32)28-16-23(31)27-15-20-6-4-5-7-21(20)29-22(30)14-26-11-17-8-18(12-26)10-19(9-17)13-26/h4-7,17-19H,8-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyFSAFDBYDZHZGIB-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-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-[2-(1-adamantylamino)anilino]-2-oxoethyl]carbamate
CID 60609789
tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917974
tert-butyl N-[2-oxo-2-[[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918008
tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917977
tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918244
tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918254
tert-butyl N-[2-[2-[[[2-(4-methylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918105
tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108917944) is tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCc1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is FSAFDBYDZHZGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-25(2,3)33-24(32)28-16-23(31)27-15-20-6-4-5-7-21(20)29-22(30)14-26-11-17-8-18(12-26)10-19(9-17)13-26/h4-7,17-19H,8-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]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-[2-[[2-[[2-(1-adamantyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).