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

C35H47F5N2O8S — CID 69423043

IUPACbenzyl 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
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H](Cc1cc(F)cc(F)c1)C(O)CNCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H46F2N2O6S.C2HF3O2/c1-3-8-29(9-4-2)44(41,42)22-30(37-33(40)43-21-24-10-6-5-7-11-24)31(38)17-26(32(39)20-36-19-23-12-13-23)14-25-15-27(34)18-28(35)16-25;3-2(4,5)1(6)7/h5-7,10-11,15-16,18,23,26,29-30,32,36,39H,3-4,8-9,12-14,17,19-22H2,1-2H3,(H,37,40);(H,6,7)/t26-,30+,32?;/m0./s1
InChIKeyTZWMVFRMHNEKQV-HOOYYZOHSA-N
MW750.82 g/mol
LogP5.76
Rot. Bonds20

About 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

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 (PubChem CID 69423043) has the molecular formula C35H47F5N2O8S and a molecular weight of 750.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID69423043
Molecular FormulaC35H47F5N2O8S
Molecular Weight750.82 g/mol
Exact Mass750.30
IUPAC Namebenzyl 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
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H](Cc1cc(F)cc(F)c1)C(O)CNCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H46F2N2O6S.C2HF3O2/c1-3-8-29(9-4-2)44(41,42)22-30(37-33(40)43-21-24-10-6-5-7-11-24)31(38)17-26(32(39)20-36-19-23-12-13-23)14-25-15-27(34)18-28(35)16-25;3-2(4,5)1(6)7/h5-7,10-11,15-16,18,23,26,29-30,32,36,39H,3-4,8-9,12-14,17,19-22H2,1-2H3,(H,37,40);(H,6,7)/t26-,30+,32?;/m0./s1
InChIKeyTZWMVFRMHNEKQV-HOOYYZOHSA-N
XLogP5.76
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.82
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853
pyridin-4-ylmethyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 10146748
(1,1-dioxothiolan-3-yl) N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 160623725
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
acetic acid;prop-2-enyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 91266665
[(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
oxan-4-yl N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58802841
(2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide
CID 142242841
[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H](Cc1cc(F)cc(F)c1)C(O)CNCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is TZWMVFRMHNEKQV-HOOYYZOHSA-N. The full InChI is InChI=1S/C33H46F2N2O6S.C2HF3O2/c1-3-8-29(9-4-2)44(41,42)22-30(37-33(40)43-21-24-10-6-5-7-11-24)31(38)17-26(32(39)20-36-19-23-12-13-23)14-25-15-27(34)18-28(35)16-25;3-2(4,5)1(6)7/h5-7,10-11,15-16,18,23,26,29-30,32,36,39H,3-4,8-9,12-14,17,19-22H2,1-2H3,(H,37,40);(H,6,7)/t26-,30+,32?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 750.82 g/mol, XLogP of 5.76, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69423043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).