tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate

C36H43N5O5S — CID 175150269

IUPACtert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4)CC(N(C)C(=O)OC(C)(C)C)C5)snc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C36H43N5O5S/c1-23(24-9-7-6-8-10-24)17-29(42)40-15-13-36(45,14-16-40)21-41-22-37-30-31(33(41)43)38-47-32(30)26-12-11-25-19-28(20-27(25)18-26)39(5)34(44)46-35(2,3)4/h6-12,18,22-23,28,45H,13-17,19-21H2,1-5H3/t23-,28?/m1/s1
InChIKeyHPDSEEZIURHQOK-YFIOFSHDSA-N
MW657.84 g/mol
LogP5.40
Rot. Bonds7

About tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate

tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate (PubChem CID 175150269) has the molecular formula C36H43N5O5S and a molecular weight of 657.84 g/mol. Its IUPAC name is tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
PubChem CID175150269
Molecular FormulaC36H43N5O5S
Molecular Weight657.84 g/mol
Exact Mass657.30
IUPAC Nametert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4)CC(N(C)C(=O)OC(C)(C)C)C5)snc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C36H43N5O5S/c1-23(24-9-7-6-8-10-24)17-29(42)40-15-13-36(45,14-16-40)21-41-22-37-30-31(33(41)43)38-47-32(30)26-12-11-25-19-28(20-27(25)18-26)39(5)34(44)46-35(2,3)4/h6-12,18,22-23,28,45H,13-17,19-21H2,1-5H3/t23-,28?/m1/s1
InChIKeyHPDSEEZIURHQOK-YFIOFSHDSA-N
XLogP5.40
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate (CID 175150269) is tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4)CC(N(C)C(=O)OC(C)(C)C)C5)snc3c2=O)CC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The InChIKey is HPDSEEZIURHQOK-YFIOFSHDSA-N. The full InChI is InChI=1S/C36H43N5O5S/c1-23(24-9-7-6-8-10-24)17-29(42)40-15-13-36(45,14-16-40)21-41-22-37-30-31(33(41)43)38-47-32(30)26-12-11-25-19-28(20-27(25)18-26)39(5)34(44)46-35(2,3)4/h6-12,18,22-23,28,45H,13-17,19-21H2,1-5H3/t23-,28?/m1/s1.
What are the key properties of tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate has a molecular weight of 657.84 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175150269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).