tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate

C26H32N2O3S — CID 175969899

IUPACtert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC12C[C@H]3C[C@@H](C1)CC(NC(=O)c1ccc(-c4cccs4)cc1)(C3)C2
InChIInChI=1S/C26H32N2O3S/c1-24(2,3)31-23(30)28-26-14-17-11-18(15-26)13-25(12-17,16-26)27-22(29)20-8-6-19(7-9-20)21-5-4-10-32-21/h4-10,17-18H,11-16H2,1-3H3,(H,27,29)(H,28,30)/t17-,18+,25?,26?
InChIKeyRVOAFEWTBYCMPL-LJQDGHHOSA-N
MW452.62 g/mol
LogP5.76
Rot. Bonds4

About tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate

tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate (PubChem CID 175969899) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate
PubChem CID175969899
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Nametert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC12C[C@H]3C[C@@H](C1)CC(NC(=O)c1ccc(-c4cccs4)cc1)(C3)C2
InChIInChI=1S/C26H32N2O3S/c1-24(2,3)31-23(30)28-26-14-17-11-18(15-26)13-25(12-17,16-26)27-22(29)20-8-6-19(7-9-20)21-5-4-10-32-21/h4-10,17-18H,11-16H2,1-3H3,(H,27,29)(H,28,30)/t17-,18+,25?,26?
InChIKeyRVOAFEWTBYCMPL-LJQDGHHOSA-N
XLogP5.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-hydroxy-1-adamantyl)carbamate
CID 59134555
N-[1-(methoxymethyl)cyclopentyl]-4-thiophen-2-ylbenzamide
CID 118793092
tert-butyl N-(1-adamantylamino)carbamate
CID 57256539
tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126
1-[(2-methylpropan-2-yl)oxycarbonylamino]tricyclo[3.3.1.03,7]nonane-3-carboxylic acid
CID 67300348
4-fluoro-N-[3-[(4-phosphanylbenzoyl)amino]-1-adamantyl]benzamide
CID 170245219
N-cyclohexyl-4-thiophen-2-ylbenzamide
CID 4861985
4-thiophen-2-ylbenzoyl chloride
CID 158319353
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
CID 168792123
tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 118701005
N-(1-adamantyl)-4-sulfanylbenzamide
CID 107019898

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate (CID 175969899) is tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate is CC(C)(C)OC(=O)NC12C[C@H]3C[C@@H](C1)CC(NC(=O)c1ccc(-c4cccs4)cc1)(C3)C2.
What is the InChIKey of tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate?
The InChIKey is RVOAFEWTBYCMPL-LJQDGHHOSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-24(2,3)31-23(30)28-26-14-17-11-18(15-26)13-25(12-17,16-26)27-22(29)20-8-6-19(7-9-20)21-5-4-10-32-21/h4-10,17-18H,11-16H2,1-3H3,(H,27,29)(H,28,30)/t17-,18+,25?,26?.
What are the key properties of tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate?
tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate has a molecular weight of 452.62 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S,7R)-3-[(4-thiophen-2-ylbenzoyl)amino]-1-adamantyl]carbamate is sourced from PubChem (CID 175969899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).