tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate

C23H28N6O4 — CID 172569419

IUPACtert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(O)C(=O)NC(c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C23H28N6O4/c1-23(2,3)33-22(32)24-17(14-15-10-6-4-7-11-15)19(30)21(31)25-18(20-26-28-29-27-20)16-12-8-5-9-13-16/h4-13,17-19,30H,14H2,1-3H3,(H,24,32)(H,25,31)(H,26,27,28,29)/t17-,18?,19?/m1/s1
InChIKeyLIOHAYKXKRCRMC-LMDPOFIKSA-N
MW452.52 g/mol
LogP1.90
Rot. Bonds8

About tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate

tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate (PubChem CID 172569419) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate
PubChem CID172569419
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Nametert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(O)C(=O)NC(c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C23H28N6O4/c1-23(2,3)33-22(32)24-17(14-15-10-6-4-7-11-15)19(30)21(31)25-18(20-26-28-29-27-20)16-12-8-5-9-13-16/h4-13,17-19,30H,14H2,1-3H3,(H,24,32)(H,25,31)(H,26,27,28,29)/t17-,18?,19?/m1/s1
InChIKeyLIOHAYKXKRCRMC-LMDPOFIKSA-N
XLogP1.90
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate (CID 172569419) is tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(O)C(=O)NC(c1ccccc1)c1nn[nH]n1.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate?
The InChIKey is LIOHAYKXKRCRMC-LMDPOFIKSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-23(2,3)33-22(32)24-17(14-15-10-6-4-7-11-15)19(30)21(31)25-18(20-26-28-29-27-20)16-12-8-5-9-13-16/h4-13,17-19,30H,14H2,1-3H3,(H,24,32)(H,25,31)(H,26,27,28,29)/t17-,18?,19?/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate has a molecular weight of 452.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-[[phenyl(2H-tetrazol-5-yl)methyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 172569419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).