tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate

C22H29N3O4S — CID 97098299

IUPACtert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate
SMILESCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C22H29N3O4S/c1-5-6-11-17(25-21(28)29-22(2,3)4)19(26)23-15-9-7-10-16(14-15)24-20(27)18-12-8-13-30-18/h7-10,12-14,17H,5-6,11H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyCTSWGEUCCZDJNH-QGZVFWFLSA-N
MW431.56 g/mol
LogP5.02
Rot. Bonds8

About tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate (PubChem CID 97098299) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate
PubChem CID97098299
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate
SMILESCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C22H29N3O4S/c1-5-6-11-17(25-21(28)29-22(2,3)4)19(26)23-15-9-7-10-16(14-15)24-20(27)18-12-8-13-30-18/h7-10,12-14,17H,5-6,11H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyCTSWGEUCCZDJNH-QGZVFWFLSA-N
XLogP5.02
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[(2S)-2-methylbutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 7268815
(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid
CID 120614324
tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 31516554
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
N-[3-[(2-amino-2-methylpentanoyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119701089
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
tert-butyl N-(3-amino-1-oxo-1-thiophen-2-ylpropan-2-yl)carbamate
CID 67508736
[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11027506
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate (CID 97098299) is tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate is CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate?
The InChIKey is CTSWGEUCCZDJNH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-5-6-11-17(25-21(28)29-22(2,3)4)19(26)23-15-9-7-10-16(14-15)24-20(27)18-12-8-13-30-18/h7-10,12-14,17H,5-6,11H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate has a molecular weight of 431.56 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-[3-(thiophene-2-carbonylamino)anilino]hexan-2-yl]carbamate is sourced from PubChem (CID 97098299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).