Basic information
- CAS
141171-77-9- Standard SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc2ccccc12- InChIKey
HTMNHRZEFBOZIL-QEETYVBOSA-N- Molecular formula
- C35H43N5O7
- Average molar mass
- 645.7 g/mol
- Monoisotopic mass
- 645.31624873
Names & identifiers
- Preferred name
- (2S)-N-(3-((2S)-2-(N-(tert-Butyl)carbamoyl)pyrrolidinyl)(1S,2S)-2-hydroxy-3-oxo-1-benzylpropyl)-3-carbamoyl-2-(2-naphthyloxyacetylamino)propanamide
- IUPAC
- (2S)-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-naphthalen-1-yloxyacetyl)amino]butanediamide
- English name
- (S)-N-tert-butyl-3-[(2S,3S)-3-[(S)-2-(1-naphthoxyacetyl)aMinosuccinaMyl]aMino-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxaMide|NoA-Asn-Phe-PsiPro-NHtBu|Noa-Asn-Apns-Pro-NHBut|NoA-Asn-Phe-Psi[CH(OH)C(O)N]Pro-NHtBu
- Molecular formula
- C35H43N5O7
- Molecular weight
- 645.75
Names & synonyms
Noa-Asn-Apns-Pro-NH-tBu141171-77-9KNI-144CHEMBL3085518KNI 144(2S)-N-(3-((2S)-2-(N-(tert-Butyl)carbamoyl)pyrrolidinyl)(1S,2S)-2-hydroxy-3-oxo-1-benzylpropyl)-3-carbamoyl-2-(2-naphthyloxyacetylamino)propanamideN^1-(3-(2-(((1,1-Dimethylethyl)amino)carbonyl)-1-pyrrolidinyl)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl)-2-(((1-naphthalenyloxy)acetyl)amino)butanediamide, (2S-(1(1R(R).2R).2R))-(2S)-N-(3-{(2S)-2-[N-(tert-Butyl)carbamoyl]pyrrolidinyl}(1S,2S)-2-hydroxy-3-oxo-1-benzylpropyl)-3-carbamoyl-2-(2-naphthyloxyacetylamino)propanamideorb1738736DTXSID20931004BDBM50005688(2S)-N-[(1S,2S)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxo-propyl]-2-[[2-(1-naphthyloxy)acetyl]amino]butanediamide
Show more names
Butanediamide, N1-[(1S,2S)-3-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-1-pyrrolidinyl]-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]-2-[[(1-naphthalenyloxy)acetyl]amino]-, (2S)- (9CI)(S)-N-tert-butyl-3-[(2S,3S)-3-[(S)-2-(1-naphthoxyacetyl)aMinosuccinaMyl]aMino-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxaMide|NoA-Asn-Phe-PsiPro-NHtBu|Noa-Asn-Apns-Pro-NHBut|NoA-Asn-Phe-Psi[CH(OH)C(O)N]Pro-NHtBu
(2S)-N~1~-[(2S,3S)-4-{(2S)-2-[(tert-Butylimino)(hydroxy)methyl]pyrrolidin-1-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-({1-hydroxy-2-[(naphthalen-1-yl)oxy]ethylidene}amino)butanediimidic acidN*1*-[1-Benzyl-3-(2-tert-butylcarbamoyl-pyrrolidin-1-yl)-2-hydroxy-3-oxo-propyl]-2-[2-(naphthalen-1-yloxy)-acetylamino]-succinamideN^1-[3-[2-[[(1,1-Dimethylethyl)amino]carbonyl)-1-pyrrolidinyl]-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]-2-[[(1-naphthalenyloxy)acetyl]amino]butanediamide, [2S-[1[1R*(R*).2R*].2R*]]N~1~-(4-{2-[(tert-Butylimino)(hydroxy)methyl]pyrrolidin-1-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-({1-hydroxy-2-[(naphthalen-1-yl)oxy]ethylidene}amino)butanediimidic acid
Database identifiers
- CAS
141171-77-9- PubChem CID
- 456038
- DTXSID
DTXSID20931004- ChEMBL
CHEMBL3085518- Nikkaji
- J476.872H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 180 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 14
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,100
Physicochemical properties
- Boiling point
- 1058.8 · 1058.8±65.0 °C(Predicted)
- Density
- 1.273 · 1.273±0.06 g/cm3(Predicted)
- pka
- 12.79 · 12.79±0.46(Predicted)
Chemistry & industry
Applications
DescriptionKNI-144 is a protease inhibitor.
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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