tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

C39H53N3O6 — CID 6326399

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C39H53N3O6/c1-27(2)21-34(37(46)40-32(26-43)23-29-17-11-7-12-18-29)41-36(45)31(22-28-15-9-6-10-16-28)25-35(44)33(24-30-19-13-8-14-20-30)42-38(47)48-39(3,4)5/h6-20,27,31-35,43-44H,21-26H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)/t31-,32?,33+,34+,35+/m1/s1
InChIKeySQROEJGKHXDYDS-KNQUDQSESA-N
MW659.87 g/mol
LogP4.98
Rot. Bonds17

About tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 6326399) has the molecular formula C39H53N3O6 and a molecular weight of 659.87 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-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)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID6326399
Molecular FormulaC39H53N3O6
Molecular Weight659.87 g/mol
Exact Mass659.39
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C39H53N3O6/c1-27(2)21-34(37(46)40-32(26-43)23-29-17-11-7-12-18-29)41-36(45)31(22-28-15-9-6-10-16-28)25-35(44)33(24-30-19-13-8-14-20-30)42-38(47)48-39(3,4)5/h6-20,27,31-35,43-44H,21-26H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)/t31-,32?,33+,34+,35+/m1/s1
InChIKeySQROEJGKHXDYDS-KNQUDQSESA-N
XLogP4.98
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.87
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-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)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-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)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 6326399) is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-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)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-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)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CO)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is SQROEJGKHXDYDS-KNQUDQSESA-N. The full InChI is InChI=1S/C39H53N3O6/c1-27(2)21-34(37(46)40-32(26-43)23-29-17-11-7-12-18-29)41-36(45)31(22-28-15-9-6-10-16-28)25-35(44)33(24-30-19-13-8-14-20-30)42-38(47)48-39(3,4)5/h6-20,27,31-35,43-44H,21-26H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)/t31-,32?,33+,34+,35+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 659.87 g/mol, XLogP of 4.98, 17 rotatable bonds, 5 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)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 6326399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).