tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate

C32H41F2N5O5 — CID 135140952

IUPACtert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(N)=O
InChIInChI=1S/C32H41F2N5O5/c1-31(2,3)27(39(26(41)19-40)15-14-24(28(35)42)37-30(43)44-32(4,5)6)29-36-25(22-16-21(33)12-13-23(22)34)18-38(29)17-20-10-8-7-9-11-20/h7-13,16,18,24,27,40H,14-15,17,19H2,1-6H3,(H2,35,42)(H,37,43)/t24-,27-/m0/s1
InChIKeyLCYVKNBQWPWYPR-IGKIAQTJSA-N
MW613.71 g/mol
LogP4.55
Rot. Bonds11

About tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 135140952) has the molecular formula C32H41F2N5O5 and a molecular weight of 613.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
PubChem CID135140952
Molecular FormulaC32H41F2N5O5
Molecular Weight613.71 g/mol
Exact Mass613.31
IUPAC Nametert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(N)=O
InChIInChI=1S/C32H41F2N5O5/c1-31(2,3)27(39(26(41)19-40)15-14-24(28(35)42)37-30(43)44-32(4,5)6)29-36-25(22-16-21(33)12-13-23(22)34)18-38(29)17-20-10-8-7-9-11-20/h7-13,16,18,24,27,40H,14-15,17,19H2,1-6H3,(H2,35,42)(H,37,43)/t24-,27-/m0/s1
InChIKeyLCYVKNBQWPWYPR-IGKIAQTJSA-N
XLogP4.55
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 42641862
tert-butyl N-[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamate
CID 135140703
[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid
CID 175106030
N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide
CID 135140683
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 159796796
methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 76616089
(2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid
CID 158988408
[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid
CID 175290372
(2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
CID 135140769
2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid
CID 145216222
(2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 139446955

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate (CID 135140952) is tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is LCYVKNBQWPWYPR-IGKIAQTJSA-N. The full InChI is InChI=1S/C32H41F2N5O5/c1-31(2,3)27(39(26(41)19-40)15-14-24(28(35)42)37-30(43)44-32(4,5)6)29-36-25(22-16-21(33)12-13-23(22)34)18-38(29)17-20-10-8-7-9-11-20/h7-13,16,18,24,27,40H,14-15,17,19H2,1-6H3,(H2,35,42)(H,37,43)/t24-,27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 613.71 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 135140952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).