N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

C27H31N3O3S — CID 25317813

IUPACN-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1cccc(C)c1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H31N3O3S/c1-18-11-9-12-19(2)23(18)30(22(31)17-28-25(32)21-15-10-16-34-21)24(20-13-7-6-8-14-20)26(33)29-27(3,4)5/h6-16,24H,17H2,1-5H3,(H,28,32)(H,29,33)/t24-/m0/s1
InChIKeyVZSDMIWTCDGPMA-DEOSSOPVSA-N
MW477.63 g/mol
LogP4.78
Rot. Bonds7

About N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 25317813) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID25317813
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1cccc(C)c1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H31N3O3S/c1-18-11-9-12-19(2)23(18)30(22(31)17-28-25(32)21-15-10-16-34-21)24(20-13-7-6-8-14-20)26(33)29-27(3,4)5/h6-16,24H,17H2,1-5H3,(H,28,32)(H,29,33)/t24-/m0/s1
InChIKeyVZSDMIWTCDGPMA-DEOSSOPVSA-N
XLogP4.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317764
N-[2-(N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215912
N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98109064
N-[2-oxo-2-(2,4,6-trimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide
CID 25317281
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98109092
N-[2-(N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3211053
N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215799
N-[2-(2,3-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317372
N-[2-(2,3-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215867
N-[2-(N-[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-2-ethoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215802
N-[2-(3-fluoro-N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215826
N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98108910

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 25317813) is N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1cccc(C)c1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC(C)(C)C)c1ccccc1.
What is the InChIKey of N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is VZSDMIWTCDGPMA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-18-11-9-12-19(2)23(18)30(22(31)17-28-25(32)21-15-10-16-34-21)24(20-13-7-6-8-14-20)26(33)29-27(3,4)5/h6-16,24H,17H2,1-5H3,(H,28,32)(H,29,33)/t24-/m0/s1.
What are the key properties of N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25317813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).