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

C35H46N4O5 — CID 5479298

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
InChIInChI=1S/C35H46N4O5/c1-24(2)31(33(42)37-23-27-17-12-18-36-22-27)39-32(41)28(19-25-13-8-6-9-14-25)21-30(40)29(20-26-15-10-7-11-16-26)38-34(43)44-35(3,4)5/h6-18,22,24,28-31,40H,19-21,23H2,1-5H3,(H,37,42)(H,38,43)(H,39,41)/t28-,29+,30+,31+/m1/s1
InChIKeyAZWOWCWNJAAFEA-BHSUFKTOSA-N
MW602.78 g/mol
LogP4.58
Rot. Bonds14

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

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479298) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479298
Molecular FormulaC35H46N4O5
Molecular Weight602.78 g/mol
Exact Mass602.35
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
InChIInChI=1S/C35H46N4O5/c1-24(2)31(33(42)37-23-27-17-12-18-36-22-27)39-32(41)28(19-25-13-8-6-9-14-25)21-30(40)29(20-26-15-10-7-11-16-26)38-34(43)44-35(3,4)5/h6-18,22,24,28-31,40H,19-21,23H2,1-5H3,(H,37,42)(H,38,43)(H,39,41)/t28-,29+,30+,31+/m1/s1
InChIKeyAZWOWCWNJAAFEA-BHSUFKTOSA-N
XLogP4.58
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.78
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479298) is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is AZWOWCWNJAAFEA-BHSUFKTOSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-24(2)31(33(42)37-23-27-17-12-18-36-22-27)39-32(41)28(19-25-13-8-6-9-14-25)21-30(40)29(20-26-15-10-7-11-16-26)38-34(43)44-35(3,4)5/h6-18,22,24,28-31,40H,19-21,23H2,1-5H3,(H,37,42)(H,38,43)(H,39,41)/t28-,29+,30+,31+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 602.78 g/mol, XLogP of 4.58, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).