N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid

C40H50F5N3O8S — CID 162320234

IUPACN-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H49F2N3O6S.C2HF3O2/c1-4-9-32(10-5-2)50(48,49)24-34(43-36(46)27-12-8-14-31(44)21-27)37(47)42-33(20-26-18-29(39)22-30(40)19-26)35(45)23-41-38(15-16-38)28-13-7-11-25(6-3)17-28;3-2(4,5)1(6)7/h7-8,11-14,17-19,21-22,32-35,41,44-45H,4-6,9-10,15-16,20,23-24H2,1-3H3,(H,42,47)(H,43,46);(H,6,7)/t33-,34+,35+;/m0./s1
InChIKeyGNAGWWGDUPJLTH-ROVOMQDHSA-N
MW827.91 g/mol
LogP5.72
Rot. Bonds19

About N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid

N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 162320234) has the molecular formula C40H50F5N3O8S and a molecular weight of 827.91 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID162320234
Molecular FormulaC40H50F5N3O8S
Molecular Weight827.91 g/mol
Exact Mass827.32
IUPAC NameN-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H49F2N3O6S.C2HF3O2/c1-4-9-32(10-5-2)50(48,49)24-34(43-36(46)27-12-8-14-31(44)21-27)37(47)42-33(20-26-18-29(39)22-30(40)19-26)35(45)23-41-38(15-16-38)28-13-7-11-25(6-3)17-28;3-2(4,5)1(6)7/h7-8,11-14,17-19,21-22,32-35,41,44-45H,4-6,9-10,15-16,20,23-24H2,1-3H3,(H,42,47)(H,43,46);(H,6,7)/t33-,34+,35+;/m0./s1
InChIKeyGNAGWWGDUPJLTH-ROVOMQDHSA-N
XLogP5.72
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.91
LogP ≤ 55.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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]-3-fluorobenzamide
CID 10212100
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
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]-4-methylbenzamide
CID 58802530
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
(2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 58802742
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]-2-methylpropanamide
CID 10211520
3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide
CID 58966738
(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
6-chloro-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]pyridine-3-carboxamide;hydrochloride
CID 158322557
(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 162333739
3-[[butyl(methyl)amino]methyl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-5-methylbenzamide;hydrochloride
CID 57487560
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]pyridine-2-carboxamide;hydrochloride
CID 162327314

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid (CID 162320234) is N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GNAGWWGDUPJLTH-ROVOMQDHSA-N. The full InChI is InChI=1S/C38H49F2N3O6S.C2HF3O2/c1-4-9-32(10-5-2)50(48,49)24-34(43-36(46)27-12-8-14-31(44)21-27)37(47)42-33(20-26-18-29(39)22-30(40)19-26)35(45)23-41-38(15-16-38)28-13-7-11-25(6-3)17-28;3-2(4,5)1(6)7/h7-8,11-14,17-19,21-22,32-35,41,44-45H,4-6,9-10,15-16,20,23-24H2,1-3H3,(H,42,47)(H,43,46);(H,6,7)/t33-,34+,35+;/m0./s1.
What are the key properties of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid?
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 827.91 g/mol, XLogP of 5.72, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-hydroxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162320234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).