N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide

C29H34N6O3S — CID 46861521

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C29H34N6O3S/c1-28(2,3)27(38)30-20-11-13-21(14-12-20)35(24(36)17-34-23-10-8-7-9-22(23)32-33-34)25(19-15-16-39-18-19)26(37)31-29(4,5)6/h7-16,18,25H,17H2,1-6H3,(H,30,38)(H,31,37)
InChIKeyNKNVWMCNULJELK-UHFFFAOYSA-N
MW546.70 g/mol
LogP5.17
Rot. Bonds7

About N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide (PubChem CID 46861521) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide
PubChem CID46861521
Molecular FormulaC29H34N6O3S
Molecular Weight546.70 g/mol
Exact Mass546.24
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C29H34N6O3S/c1-28(2,3)27(38)30-20-11-13-21(14-12-20)35(24(36)17-34-23-10-8-7-9-22(23)32-33-34)25(19-15-16-39-18-19)26(37)31-29(4,5)6/h7-16,18,25H,17H2,1-6H3,(H,30,38)(H,31,37)
InChIKeyNKNVWMCNULJELK-UHFFFAOYSA-N
XLogP5.17
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide (CID 46861521) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide is CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide?
The InChIKey is NKNVWMCNULJELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-28(2,3)27(38)30-20-11-13-21(14-12-20)35(24(36)17-34-23-10-8-7-9-22(23)32-33-34)25(19-15-16-39-18-19)26(37)31-29(4,5)6/h7-16,18,25H,17H2,1-6H3,(H,30,38)(H,31,37).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide has a molecular weight of 546.70 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 46861521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).