[(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate

C33H42F5N3O7S — CID 69421957

IUPAC[(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate
SMILESCCCC(CCC)S(=O)(=O)CC(N)C(=O)N(C(=O)OCc1ccccc1)[C@@H](Cc1cc(F)cc(F)c1)[C@@H](CNC1CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C33H42F5N3O7S/c1-3-8-26(9-4-2)49(45,46)20-27(39)30(42)41(32(44)47-19-21-10-6-5-7-11-21)28(16-22-14-23(34)17-24(35)15-22)29(18-40-25-12-13-25)48-31(43)33(36,37)38/h5-7,10-11,14-15,17,25-29,40H,3-4,8-9,12-13,16,18-20,39H2,1-2H3/t27?,28-,29+/m0/s1
InChIKeyUYXQKJIVKHKBPZ-CVWZLOPKSA-N
MW719.77 g/mol
LogP4.98
Rot. Bonds18

About [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate

[(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 69421957) has the molecular formula C33H42F5N3O7S and a molecular weight of 719.77 g/mol. Its IUPAC name is [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate
PubChem CID69421957
Molecular FormulaC33H42F5N3O7S
Molecular Weight719.77 g/mol
Exact Mass719.27
IUPAC Name[(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate
SMILESCCCC(CCC)S(=O)(=O)CC(N)C(=O)N(C(=O)OCc1ccccc1)[C@@H](Cc1cc(F)cc(F)c1)[C@@H](CNC1CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C33H42F5N3O7S/c1-3-8-26(9-4-2)49(45,46)20-27(39)30(42)41(32(44)47-19-21-10-6-5-7-11-21)28(16-22-14-23(34)17-24(35)15-22)29(18-40-25-12-13-25)48-31(43)33(36,37)38/h5-7,10-11,14-15,17,25-29,40H,3-4,8-9,12-13,16,18-20,39H2,1-2H3/t27?,28-,29+/m0/s1
InChIKeyUYXQKJIVKHKBPZ-CVWZLOPKSA-N
XLogP4.98
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.77
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58759802
2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 69419361
benzyl N-[(2R)-1-[[(2S,3R)-4-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 161058551
benzyl N-[(2S,5S)-7-(cyclopropylmethylamino)-5-[(3,5-difluorophenyl)methyl]-1-heptan-4-ylsulfonyl-6-hydroxy-3-oxoheptan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 69423043
[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2R)-3-heptan-4-ylsulfonyl-2-(oxan-4-yloxycarbonylamino)propanoate
CID 69319210
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853
benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 59756765
(2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide
CID 69318569
2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 158110318
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 10142723
2-cyanoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;hydrochloride
CID 162328702
benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70331010

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate (CID 69421957) is [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate is CCCC(CCC)S(=O)(=O)CC(N)C(=O)N(C(=O)OCc1ccccc1)[C@@H](Cc1cc(F)cc(F)c1)[C@@H](CNC1CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is UYXQKJIVKHKBPZ-CVWZLOPKSA-N. The full InChI is InChI=1S/C33H42F5N3O7S/c1-3-8-26(9-4-2)49(45,46)20-27(39)30(42)41(32(44)47-19-21-10-6-5-7-11-21)28(16-22-14-23(34)17-24(35)15-22)29(18-40-25-12-13-25)48-31(43)33(36,37)38/h5-7,10-11,14-15,17,25-29,40H,3-4,8-9,12-13,16,18-20,39H2,1-2H3/t27?,28-,29+/m0/s1.
What are the key properties of [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate?
[(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 719.77 g/mol, XLogP of 4.98, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(2-amino-3-heptan-4-ylsulfonylpropanoyl)-phenylmethoxycarbonylamino]-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69421957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).