tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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

C33H35F5N2O5 — CID 5479352

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C33H35F5N2O5/c1-33(2,3)45-32(44)39-22(13-17-9-5-4-6-10-17)23(41)16-19(14-21-25(34)27(36)29(38)28(37)26(21)35)31(43)40-30-20-12-8-7-11-18(20)15-24(30)42/h4-12,19,22-24,30,41-42H,13-16H2,1-3H3,(H,39,44)(H,40,43)/t19-,22+,23+,24-,30+/m1/s1
InChIKeyLUXWCCSCNDRTSF-BDRWXFPQSA-N
MW634.64 g/mol
LogP5.20
Rot. Bonds10

About tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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 (PubChem CID 5479352) has the molecular formula C33H35F5N2O5 and a molecular weight of 634.64 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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
PubChem CID5479352
Molecular FormulaC33H35F5N2O5
Molecular Weight634.64 g/mol
Exact Mass634.25
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C33H35F5N2O5/c1-33(2,3)45-32(44)39-22(13-17-9-5-4-6-10-17)23(41)16-19(14-21-25(34)27(36)29(38)28(37)26(21)35)31(43)40-30-20-12-8-7-11-18(20)15-24(30)42/h4-12,19,22-24,30,41-42H,13-16H2,1-3H3,(H,39,44)(H,40,43)/t19-,22+,23+,24-,30+/m1/s1
InChIKeyLUXWCCSCNDRTSF-BDRWXFPQSA-N
XLogP5.20
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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 5479352) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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 is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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?
The InChIKey is LUXWCCSCNDRTSF-BDRWXFPQSA-N. The full InChI is InChI=1S/C33H35F5N2O5/c1-33(2,3)45-32(44)39-22(13-17-9-5-4-6-10-17)23(41)16-19(14-21-25(34)27(36)29(38)28(37)26(21)35)31(43)40-30-20-12-8-7-11-18(20)15-24(30)42/h4-12,19,22-24,30,41-42H,13-16H2,1-3H3,(H,39,44)(H,40,43)/t19-,22+,23+,24-,30+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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 has a molecular weight of 634.64 g/mol, XLogP of 5.20, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,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 is sourced from PubChem (CID 5479352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).