tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate

C24H30F2N2O4 — CID 58802384

IUPACtert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C24H30F2N2O4/c1-24(2,3)32-23(31)28-19(10-14-8-16(25)12-17(26)9-14)21(30)13-27-22-18-7-5-4-6-15(18)11-20(22)29/h4-9,12,19-22,27,29-30H,10-11,13H2,1-3H3,(H,28,31)/t19-,20-,21+,22+/m0/s1
InChIKeyGANBNSBGDSLUOE-FNAHDJPLSA-N
MW448.51 g/mol
LogP3.01
Rot. Bonds7

About tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate (PubChem CID 58802384) has the molecular formula C24H30F2N2O4 and a molecular weight of 448.51 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate
PubChem CID58802384
Molecular FormulaC24H30F2N2O4
Molecular Weight448.51 g/mol
Exact Mass448.22
IUPAC Nametert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C24H30F2N2O4/c1-24(2,3)32-23(31)28-19(10-14-8-16(25)12-17(26)9-14)21(30)13-27-22-18-7-5-4-6-15(18)11-20(22)29/h4-9,12,19-22,27,29-30H,10-11,13H2,1-3H3,(H,28,31)/t19-,20-,21+,22+/m0/s1
InChIKeyGANBNSBGDSLUOE-FNAHDJPLSA-N
XLogP3.01
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,5R)-5-[(4-fluorophenyl)methyl]-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479345
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479352
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-phenylhexan-2-yl]carbamate
CID 44333157
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-phenylhexan-2-yl]carbamate
CID 44358845
1-(S)-(N'-(3,5-Difluorophenylacetyl)-L-alaninyl)amino-2-(R)-indanol
CID 10177403
tert-butyl N-[(1S,2S,4R)-1-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-4-methyl-5-oxo-pentyl]carbamate
CID 453908
{1-Benzyl-2-hydroxy-3-[1-(2-hydroxy-indan-1-ylcarbamoyl)-2-phenyl-ethylamino]-propyl}-carbamic acid tert-butyl ester
CID 468414
tert-butyl N-[(1S,2S,4R)-1-benzyl-2-hydroxy-4-[[(1S,2R)-2-hydroxyindan-1-yl]carbamoyl]hexyl]carbamate
CID 5479373
[(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-hept-6-enyl]-carbamic acid tert-butyl ester
CID 10368491
tert-butyl N-[(2S,3S)-3-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
CID 44337763
tert-butyl N-[(2S,3S)-3-hydroxy-5-[[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
CID 44358846
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate
CID 44359048

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate (CID 58802384) is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate?
The InChIKey is GANBNSBGDSLUOE-FNAHDJPLSA-N. The full InChI is InChI=1S/C24H30F2N2O4/c1-24(2,3)32-23(31)28-19(10-14-8-16(25)12-17(26)9-14)21(30)13-27-22-18-7-5-4-6-15(18)11-20(22)29/h4-9,12,19-22,27,29-30H,10-11,13H2,1-3H3,(H,28,31)/t19-,20-,21+,22+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate has a molecular weight of 448.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 58802384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).