2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C29H38F5N3O6S — CID 10146227

IUPAC2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C29H38F5N3O6S/c1-3-5-9-44(41,42)17-25(37-28(40)43-18-29(32,33)34)27(39)36-24(13-21-11-22(30)14-23(31)12-21)26(38)16-35-15-20-8-6-7-19(4-2)10-20/h6-8,10-12,14,24-26,35,38H,3-5,9,13,15-18H2,1-2H3,(H,36,39)(H,37,40)/t24-,25+,26+/m0/s1
InChIKeySFIPFERDZPGSNY-JIMJEQGWSA-N
MW651.70 g/mol
LogP3.58
Rot. Bonds17

About 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10146227) has the molecular formula C29H38F5N3O6S and a molecular weight of 651.70 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10146227
Molecular FormulaC29H38F5N3O6S
Molecular Weight651.70 g/mol
Exact Mass651.24
IUPAC Name2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C29H38F5N3O6S/c1-3-5-9-44(41,42)17-25(37-28(40)43-18-29(32,33)34)27(39)36-24(13-21-11-22(30)14-23(31)12-21)26(38)16-35-15-20-8-6-7-19(4-2)10-20/h6-8,10-12,14,24-26,35,38H,3-5,9,13,15-18H2,1-2H3,(H,36,39)(H,37,40)/t24-,25+,26+/m0/s1
InChIKeySFIPFERDZPGSNY-JIMJEQGWSA-N
XLogP3.58
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.70
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

N-{(S)-2-(butane-1-sulfonyl)-1-[(1S,2R)-1-(3,5-difluoro-benzyl)-3-(3-ethyl-benzylamino)-2-hydroxy-propylcarbamoyl]-ethyl}-isobutyramide
CID 10121332
2-acetamidoethyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10122378
(S)-N-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)-2-acetamido-3-(butylsulfonyl)propanamide
CID 10144519
(S)-N-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)-3-(butylsulfonyl)-2-(2-methoxyacetamido)propanamide
CID 10167550
methyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(heptan-4-ylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10168098
methyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10281819
benzyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(heptan-4-ylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 44430097
(1-{1-[1-Cyclohexylmethyl-2-hydroxy-4-(propane-2-sulfonyl)-butylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester
CID 13891140
{1-[1-(1-Cyclohexylmethyl-4-ethanesulfonyl-2-hydroxy-butylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 13891142
(1-{1-[1-Cyclohexylmethyl-2-hydroxy-4-(propane-2-sulfonyl)-butylcarbamoyl]-3-methyl-butylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester
CID 13891144
(1-{1-[1-Cyclohexylmethyl-2-hydroxy-4-(propane-2-sulfonyl)-butylcarbamoyl]-2-phenyl-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester
CID 13891146
(1-{1-[1-Cyclohexylmethyl-2-hydroxy-3-(propane-2-sulfonyl)-propylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester
CID 13892833

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10146227) is 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SFIPFERDZPGSNY-JIMJEQGWSA-N. The full InChI is InChI=1S/C29H38F5N3O6S/c1-3-5-9-44(41,42)17-25(37-28(40)43-18-29(32,33)34)27(39)36-24(13-21-11-22(30)14-23(31)12-21)26(38)16-35-15-20-8-6-7-19(4-2)10-20/h6-8,10-12,14,24-26,35,38H,3-5,9,13,15-18H2,1-2H3,(H,36,39)(H,37,40)/t24-,25+,26+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 651.70 g/mol, XLogP of 3.58, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10146227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).