tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate

C34H45BrF2N2O8 — CID 58075909

IUPACtert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OBr)CCC(=O)[C@@H](O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H45BrF2N2O8/c1-33(2,3)46-31(43)39-28(21-45-20-22-9-7-6-8-10-22)30(42)29(41)14-16-34(4,5)15-13-26(40)19-25(38-32(44)47-35)18-23-17-24(36)11-12-27(23)37/h6-12,17,25,28,30,42H,13-16,18-21H2,1-5H3,(H,38,44)(H,39,43)/t25?,28-,30+/m1/s1
InChIKeyOKZDBLBZVZWRNC-SQBNHKKPSA-N
MW727.64 g/mol
LogP6.50
Rot. Bonds18

About tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate

tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate (PubChem CID 58075909) has the molecular formula C34H45BrF2N2O8 and a molecular weight of 727.64 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
PubChem CID58075909
Molecular FormulaC34H45BrF2N2O8
Molecular Weight727.64 g/mol
Exact Mass726.23
IUPAC Nametert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OBr)CCC(=O)[C@@H](O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H45BrF2N2O8/c1-33(2,3)46-31(43)39-28(21-45-20-22-9-7-6-8-10-22)30(42)29(41)14-16-34(4,5)15-13-26(40)19-25(38-32(44)47-35)18-23-17-24(36)11-12-27(23)37/h6-12,17,25,28,30,42H,13-16,18-21H2,1-5H3,(H,38,44)(H,39,43)/t25?,28-,30+/m1/s1
InChIKeyOKZDBLBZVZWRNC-SQBNHKKPSA-N
XLogP6.50
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.64
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl[(2R,3S)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2H-pyran-3-yl]carbamate
CID 44193925
tert-Butyl ((2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)tetrahydro-2H-pyran-3-yl)carbamate
CID 129076816
ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 134919018
Ethyl 4-benzyloxycarbonylamino-2,2-difluoro-3-hydroxy-5-phenylpentanoate
CID 10549370
ethyl (4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 14134884
benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate
CID 14720136
benzyl 3-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]propanoate
CID 18391676
Tert-butyl 6-amino-2-cyclohexyl-5,5-difluoro-4-hydroxy-3-(phenylmethoxycarbonylamino)nonanoate
CID 21625228
(3S)-benzyl 3-(tert-butoxycarbonylamino)-4-hydroxy-4-(2,4,5-trifluorophenyl)butyrate
CID 51354787
ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 54107113
3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide
CID 56650590
3-amino-N-[3-[[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide
CID 56650925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate (CID 58075909) is tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate is CC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OBr)CCC(=O)[C@@H](O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
The InChIKey is OKZDBLBZVZWRNC-SQBNHKKPSA-N. The full InChI is InChI=1S/C34H45BrF2N2O8/c1-33(2,3)46-31(43)39-28(21-45-20-22-9-7-6-8-10-22)30(42)29(41)14-16-34(4,5)15-13-26(40)19-25(38-32(44)47-35)18-23-17-24(36)11-12-27(23)37/h6-12,17,25,28,30,42H,13-16,18-21H2,1-5H3,(H,38,44)(H,39,43)/t25?,28-,30+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate has a molecular weight of 727.64 g/mol, XLogP of 6.50, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-12-(bromooxycarbonylamino)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate is sourced from PubChem (CID 58075909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).