tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C31H38N2O4 — CID 6326370

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-18,26-28,34H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1
InChIKeySDOJFPSFHFRQPP-PKTNWEFCSA-N
MW502.66 g/mol
LogP5.05
Rot. Bonds11

About tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 6326370) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID6326370
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-18,26-28,34H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1
InChIKeySDOJFPSFHFRQPP-PKTNWEFCSA-N
XLogP5.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 6326370) is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is SDOJFPSFHFRQPP-PKTNWEFCSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-18,26-28,34H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 502.66 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 6326370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).