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

C26H35N3O5 — CID 5479270

IUPACtert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-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)NCC(N)=O
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-25(33)29-21(15-19-12-8-5-9-13-19)22(30)16-20(24(32)28-17-23(27)31)14-18-10-6-4-7-11-18/h4-13,20-22,30H,14-17H2,1-3H3,(H2,27,31)(H,28,32)(H,29,33)/t20-,21+,22+/m1/s1
InChIKeyGSJQYDZXLFBGOZ-FSSWDIPSSA-N
MW469.58 g/mol
LogP2.33
Rot. Bonds11

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

tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479270) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479270
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nametert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-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)NCC(N)=O
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-25(33)29-21(15-19-12-8-5-9-13-19)22(30)16-20(24(32)28-17-23(27)31)14-18-10-6-4-7-11-18/h4-13,20-22,30H,14-17H2,1-3H3,(H2,27,31)(H,28,32)(H,29,33)/t20-,21+,22+/m1/s1
InChIKeyGSJQYDZXLFBGOZ-FSSWDIPSSA-N
XLogP2.33
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479270) is tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-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)NCC(N)=O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is GSJQYDZXLFBGOZ-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-26(2,3)34-25(33)29-21(15-19-12-8-5-9-13-19)22(30)16-20(24(32)28-17-23(27)31)14-18-10-6-4-7-11-18/h4-13,20-22,30H,14-17H2,1-3H3,(H2,27,31)(H,28,32)(H,29,33)/t20-,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 2.33, 11 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)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).