(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

C36H50F5N3O10S2 — CID 160623725

IUPAC(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
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)OC1CCS(=O)(=O)C1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H49F2N3O8S2.C2HF3O2/c1-4-8-29(9-5-2)49(45,46)22-31(39-34(42)47-28-12-13-48(43,44)21-28)33(41)38-30(17-25-15-26(35)18-27(36)16-25)32(40)20-37-19-24-11-7-10-23(6-3)14-24;3-2(4,5)1(6)7/h7,10-11,14-16,18,28-32,37,40H,4-6,8-9,12-13,17,19-22H2,1-3H3,(H,38,41)(H,39,42);(H,6,7)/t28?,30-,31?,32+;/m0./s1
InChIKeyXDFHJHLOEVDXDV-SNMKMOIYSA-N
MW843.93 g/mol
LogP4.00
Rot. Bonds19

About (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

(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 (PubChem CID 160623725) has the molecular formula C36H50F5N3O10S2 and a molecular weight of 843.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160623725
Molecular FormulaC36H50F5N3O10S2
Molecular Weight843.93 g/mol
Exact Mass843.29
IUPAC Name(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
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)OC1CCS(=O)(=O)C1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H49F2N3O8S2.C2HF3O2/c1-4-8-29(9-5-2)49(45,46)22-31(39-34(42)47-28-12-13-48(43,44)21-28)33(41)38-30(17-25-15-26(35)18-27(36)16-25)32(40)20-37-19-24-11-7-10-23(6-3)14-24;3-2(4,5)1(6)7/h7,10-11,14-16,18,28-32,37,40H,4-6,8-9,12-13,17,19-22H2,1-3H3,(H,38,41)(H,39,42);(H,6,7)/t28?,30-,31?,32+;/m0./s1
InChIKeyXDFHJHLOEVDXDV-SNMKMOIYSA-N
XLogP4.00
TPSA205.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500843.93
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

cyclopentyl 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;hydrochloride
CID 158209258
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
[(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58966633
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
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
(2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 58802742
(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
1-acetyl-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]piperidine-4-carboxamide
CID 10190437
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(CCC)S(=O)(=O)CC(NC(=O)OC1CCS(=O)(=O)C1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is XDFHJHLOEVDXDV-SNMKMOIYSA-N. The full InChI is InChI=1S/C34H49F2N3O8S2.C2HF3O2/c1-4-8-29(9-5-2)49(45,46)22-31(39-34(42)47-28-12-13-48(43,44)21-28)33(41)38-30(17-25-15-26(35)18-27(36)16-25)32(40)20-37-19-24-11-7-10-23(6-3)14-24;3-2(4,5)1(6)7/h7,10-11,14-16,18,28-32,37,40H,4-6,8-9,12-13,17,19-22H2,1-3H3,(H,38,41)(H,39,42);(H,6,7)/t28?,30-,31?,32+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 843.93 g/mol, XLogP of 4.00, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160623725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).