tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C24H35F3N4O5 — CID 57096217

IUPACtert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C24H35F3N4O5/c1-23(2,3)36-22(35)30-17(13-20(28)33)21(34)29-16(12-15-8-5-4-6-9-15)18(32)14-31-11-7-10-19(31)24(25,26)27/h4-6,8-9,16-19,32H,7,10-14H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t16-,17-,18-,19-/m0/s1
InChIKeyZDQUIUNTDVIJIB-VJANTYMQSA-N
MW516.56 g/mol
LogP1.87
Rot. Bonds10

About tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 57096217) has the molecular formula C24H35F3N4O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID57096217
Molecular FormulaC24H35F3N4O5
Molecular Weight516.56 g/mol
Exact Mass516.26
IUPAC Nametert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C24H35F3N4O5/c1-23(2,3)36-22(35)30-17(13-20(28)33)21(34)29-16(12-15-8-5-4-6-9-15)18(32)14-31-11-7-10-19(31)24(25,26)27/h4-6,8-9,16-19,32H,7,10-14H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t16-,17-,18-,19-/m0/s1
InChIKeyZDQUIUNTDVIJIB-VJANTYMQSA-N
XLogP1.87
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
CID 70043732
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 10554908
methyl (2S)-2-[[(2S,3S)-2-[[1-[(2R,3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 118718392
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10372907
(2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide
CID 139702256
tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
CID 66703878
benzyl N-[(2S)-1-[[(2S)-4-amino-1-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 3011023
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
CID 70041394
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 20978824
(2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide
CID 54185102
tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoate
CID 13267555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 57096217) is tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is ZDQUIUNTDVIJIB-VJANTYMQSA-N. The full InChI is InChI=1S/C24H35F3N4O5/c1-23(2,3)36-22(35)30-17(13-20(28)33)21(34)29-16(12-15-8-5-4-6-9-15)18(32)14-31-11-7-10-19(31)24(25,26)27/h4-6,8-9,16-19,32H,7,10-14H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t16-,17-,18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 516.56 g/mol, XLogP of 1.87, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 57096217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).