tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate

C46H52F2N2O6 — CID 68558754

IUPACtert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)COc1ccccc1)C(CO)C(OCc1ccccc1)C(Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H52F2N2O6/c1-46(2,3)56-45(53)50(30-40(52)33-54-41-22-14-7-15-23-41)43(31-51)44(55-32-36-20-12-6-13-21-36)42(26-37-24-38(47)27-39(48)25-37)49(28-34-16-8-4-9-17-34)29-35-18-10-5-11-19-35/h4-25,27,40,42-44,51-52H,26,28-33H2,1-3H3
InChIKeyTYKODRZKJOFRQT-UHFFFAOYSA-N
MW766.93 g/mol
LogP8.20
Rot. Bonds19

About tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate

tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate (PubChem CID 68558754) has the molecular formula C46H52F2N2O6 and a molecular weight of 766.93 g/mol. Its IUPAC name is tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
PubChem CID68558754
Molecular FormulaC46H52F2N2O6
Molecular Weight766.93 g/mol
Exact Mass766.38
IUPAC Nametert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)COc1ccccc1)C(CO)C(OCc1ccccc1)C(Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H52F2N2O6/c1-46(2,3)56-45(53)50(30-40(52)33-54-41-22-14-7-15-23-41)43(31-51)44(55-32-36-20-12-6-13-21-36)42(26-37-24-38(47)27-39(48)25-37)49(28-34-16-8-4-9-17-34)29-35-18-10-5-11-19-35/h4-25,27,40,42-44,51-52H,26,28-33H2,1-3H3
InChIKeyTYKODRZKJOFRQT-UHFFFAOYSA-N
XLogP8.20
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.93
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate
CID 58972245
tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 91198929
tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate
CID 11284256
tert-butyl N-(2-hydroxy-3-phenoxypropoxy)carbamate
CID 10880575
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 54547220
(2S,3R,4S)-2-(4-cyclohexylbutylamino)-4-(dibenzylamino)-5-(3,5-difluorophenyl)-3-phenylmethoxypentan-1-ol
CID 68562223
1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
CID 4994762
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid
CID 67650954
tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate
CID 69015791
tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 91002206

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?
The IUPAC name of tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate (CID 68558754) is tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate is CC(C)(C)OC(=O)N(CC(O)COc1ccccc1)C(CO)C(OCc1ccccc1)C(Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?
The InChIKey is TYKODRZKJOFRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F2N2O6/c1-46(2,3)56-45(53)50(30-40(52)33-54-41-22-14-7-15-23-41)43(31-51)44(55-32-36-20-12-6-13-21-36)42(26-37-24-38(47)27-39(48)25-37)49(28-34-16-8-4-9-17-34)29-35-18-10-5-11-19-35/h4-25,27,40,42-44,51-52H,26,28-33H2,1-3H3.
What are the key properties of tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?
tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate has a molecular weight of 766.93 g/mol, XLogP of 8.20, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate is sourced from PubChem (CID 68558754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).