[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate

C27H34F5N3O6S — CID 154066408

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)O[C@H](CNCc1cccc(C(F)(F)F)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H34F5N3O6S/c1-3-4-8-42(38,39)16-23(35-26(37)40-2)25(36)41-24(22(33)12-18-10-20(28)13-21(29)11-18)15-34-14-17-6-5-7-19(9-17)27(30,31)32/h5-7,9-11,13,22-24,34H,3-4,8,12,14-16,33H2,1-2H3,(H,35,37)/t22-,23+,24+/m0/s1
InChIKeyCXCFSQMKDKQBDR-RBZQAINGSA-N
MW623.64 g/mol
LogP3.49
Rot. Bonds15

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate (PubChem CID 154066408) has the molecular formula C27H34F5N3O6S and a molecular weight of 623.64 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate
PubChem CID154066408
Molecular FormulaC27H34F5N3O6S
Molecular Weight623.64 g/mol
Exact Mass623.21
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)O[C@H](CNCc1cccc(C(F)(F)F)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H34F5N3O6S/c1-3-4-8-42(38,39)16-23(35-26(37)40-2)25(36)41-24(22(33)12-18-10-20(28)13-21(29)11-18)15-34-14-17-6-5-7-19(9-17)27(30,31)32/h5-7,9-11,13,22-24,34H,3-4,8,12,14-16,33H2,1-2H3,(H,35,37)/t22-,23+,24+/m0/s1
InChIKeyCXCFSQMKDKQBDR-RBZQAINGSA-N
XLogP3.49
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.64
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate
CID 58998881
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(methylcarbamoylamino)-4-oxooctanoate
CID 154066406
[(2R)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-heptan-4-ylsulfonyl-2-(pyridin-3-ylmethoxycarbonylamino)propanoate
CID 90746776
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate
CID 58998859
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-heptan-4-ylsulfonyl-2-[[2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
CID 69495844
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate
CID 154066418
[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate
CID 69320141
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide;hydrochloride
CID 162312662
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate
CID 69320776
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-[[(3R)-pyrrolidin-3-yl]oxycarbonylamino]propanoate;[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]propanoate;[(3R)-pyrrolidin-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate;tetrahydrochloride
CID 161098576
(2S)-2-acetamido-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 10144519
N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride
CID 58759891

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate (CID 154066408) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate is CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)O[C@H](CNCc1cccc(C(F)(F)F)c1)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate?
The InChIKey is CXCFSQMKDKQBDR-RBZQAINGSA-N. The full InChI is InChI=1S/C27H34F5N3O6S/c1-3-4-8-42(38,39)16-23(35-26(37)40-2)25(36)41-24(22(33)12-18-10-20(28)13-21(29)11-18)15-34-14-17-6-5-7-19(9-17)27(30,31)32/h5-7,9-11,13,22-24,34H,3-4,8,12,14-16,33H2,1-2H3,(H,35,37)/t22-,23+,24+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate has a molecular weight of 623.64 g/mol, XLogP of 3.49, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 154066408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).