tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C27H32N2O4S — CID 54211451

IUPACtert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)c1ncc(C=O)s1
InChIInChI=1S/C27H32N2O4S/c1-27(2,3)33-26(32)29-23(15-20-12-8-5-9-13-20)24(31)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-30)34-25/h4-13,17-18,21,23-24,31H,14-16H2,1-3H3,(H,29,32)
InChIKeyPWFRMGLBHCVFNE-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.17
Rot. Bonds10

About tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 54211451) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID54211451
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Nametert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)c1ncc(C=O)s1
InChIInChI=1S/C27H32N2O4S/c1-27(2,3)33-26(32)29-23(15-20-12-8-5-9-13-20)24(31)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-30)34-25/h4-13,17-18,21,23-24,31H,14-16H2,1-3H3,(H,29,32)
InChIKeyPWFRMGLBHCVFNE-UHFFFAOYSA-N
XLogP5.17
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate
CID 142847121
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
(2S,4R,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(E)-2-phenylethenyl]hexanoic acid
CID 10093914
2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 174349720
tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 59167048
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 54211451) is tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)c1ncc(C=O)s1.
What is the InChIKey of tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is PWFRMGLBHCVFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-27(2,3)33-26(32)29-23(15-20-12-8-5-9-13-20)24(31)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-30)34-25/h4-13,17-18,21,23-24,31H,14-16H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 480.63 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 54211451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).