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

C39H52N4O6 — CID 91223577

IUPACtert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)[C@@H](O)CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C39H52N4O6/c1-27(2)24-32(35(46)41-31(34(40)45)25-29-18-11-7-12-19-29)42-36(47)39(26-30-20-13-8-14-21-30,43-37(48)49-38(3,4)5)33(44)23-15-22-28-16-9-6-10-17-28/h6-14,16-21,27,31-33,44H,15,22-26H2,1-5H3,(H2,40,45)(H,41,46)(H,42,47)(H,43,48)/t31-,32?,33-,39-/m0/s1
InChIKeyLHTZFJRPQQNCST-HCFOXERCSA-N
MW672.87 g/mol
LogP4.62
Rot. Bonds17

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

tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate (PubChem CID 91223577) has the molecular formula C39H52N4O6 and a molecular weight of 672.87 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate
PubChem CID91223577
Molecular FormulaC39H52N4O6
Molecular Weight672.87 g/mol
Exact Mass672.39
IUPAC Nametert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)[C@@H](O)CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C39H52N4O6/c1-27(2)24-32(35(46)41-31(34(40)45)25-29-18-11-7-12-19-29)42-36(47)39(26-30-20-13-8-14-21-30,43-37(48)49-38(3,4)5)33(44)23-15-22-28-16-9-6-10-17-28/h6-14,16-21,27,31-33,44H,15,22-26H2,1-5H3,(H2,40,45)(H,41,46)(H,42,47)(H,43,48)/t31-,32?,33-,39-/m0/s1
InChIKeyLHTZFJRPQQNCST-HCFOXERCSA-N
XLogP4.62
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.87
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate (CID 91223577) is tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate is CC(C)CC(NC(=O)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)[C@@H](O)CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate?
The InChIKey is LHTZFJRPQQNCST-HCFOXERCSA-N. The full InChI is InChI=1S/C39H52N4O6/c1-27(2)24-32(35(46)41-31(34(40)45)25-29-18-11-7-12-19-29)42-36(47)39(26-30-20-13-8-14-21-30,43-37(48)49-38(3,4)5)33(44)23-15-22-28-16-9-6-10-17-28/h6-14,16-21,27,31-33,44H,15,22-26H2,1-5H3,(H2,40,45)(H,41,46)(H,42,47)(H,43,48)/t31-,32?,33-,39-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate has a molecular weight of 672.87 g/mol, XLogP of 4.62, 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)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-benzyl-3-hydroxy-1-oxo-6-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 91223577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).