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

C38H54F2N2O8 — CID 58075964

IUPACtert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)CCC(=O)[C@@H](O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H54F2N2O8/c1-36(2,3)49-34(46)41-28(21-26-20-27(39)14-15-30(26)40)22-29(43)16-18-38(7,8)19-17-32(44)33(45)31(42-35(47)50-37(4,5)6)24-48-23-25-12-10-9-11-13-25/h9-15,20,28,31,33,45H,16-19,21-24H2,1-8H3,(H,41,46)(H,42,47)/t28?,31-,33+/m1/s1
InChIKeyMUSNJNLFKCEDAU-KVILRBDLSA-N
MW704.85 g/mol
LogP6.99
Rot. Bonds18

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

tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate (PubChem CID 58075964) has the molecular formula C38H54F2N2O8 and a molecular weight of 704.85 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
PubChem CID58075964
Molecular FormulaC38H54F2N2O8
Molecular Weight704.85 g/mol
Exact Mass704.38
IUPAC Nametert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
SMILESCC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)CCC(=O)[C@@H](O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H54F2N2O8/c1-36(2,3)49-34(46)41-28(21-26-20-27(39)14-15-30(26)40)22-29(43)16-18-38(7,8)19-17-32(44)33(45)31(42-35(47)50-37(4,5)6)24-48-23-25-12-10-9-11-13-25/h9-15,20,28,31,33,45H,16-19,21-24H2,1-8H3,(H,41,46)(H,42,47)/t28?,31-,33+/m1/s1
InChIKeyMUSNJNLFKCEDAU-KVILRBDLSA-N
XLogP6.99
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-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
Benzyl 5-amino-3,3-difluoro-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 21623071
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
(3S)-cyclohexyl 3-(tert-butoxycarbonylamino)-4-hydroxy-4-(2,4,5-trifluorophenyl)butyrate
CID 51355076
ethyl (3R,4S)-2,2-difluoro-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 54107113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate (CID 58075964) is tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate is CC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)CCC(=O)[C@@H](O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
The InChIKey is MUSNJNLFKCEDAU-KVILRBDLSA-N. The full InChI is InChI=1S/C38H54F2N2O8/c1-36(2,3)49-34(46)41-28(21-26-20-27(39)14-15-30(26)40)22-29(43)16-18-38(7,8)19-17-32(44)33(45)31(42-35(47)50-37(4,5)6)24-48-23-25-12-10-9-11-13-25/h9-15,20,28,31,33,45H,16-19,21-24H2,1-8H3,(H,41,46)(H,42,47)/t28?,31-,33+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate has a molecular weight of 704.85 g/mol, XLogP of 6.99, 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)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate is sourced from PubChem (CID 58075964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).