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

C39H52N4O6 — CID 155072332

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

[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid (PubChem CID 155072332) has the molecular formula C39H52N4O6 and a molecular weight of 672.87 g/mol. Its IUPAC name is [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid
• PubChem CID: 155072332
• Molecular Formula: C39H52N4O6
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.39
• IUPAC Name: [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C39H52N4O6/c1-26(2)21-32(37(47)41-31(35(40)45)23-28-17-11-7-12-18-28)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)33(24-29-19-13-8-14-20-29)43(38(48)49)39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,48,49)/t30-,31+,32+,33+,34-/m1/s1
• InChIKey: RTYIRBSRRLSXDY-ZJKZPDEISA-N
• XLogP: 4.73
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid (CID 155072332) is [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid?

The InChIKey is RTYIRBSRRLSXDY-ZJKZPDEISA-N. The full InChI is InChI=1S/C39H52N4O6/c1-26(2)21-32(37(47)41-31(35(40)45)23-28-17-11-7-12-18-28)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)33(24-29-19-13-8-14-20-29)43(38(48)49)39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,48,49)/t30-,31+,32+,33+,34-/m1/s1.

What are the key properties of [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid?

[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid has a molecular weight of 672.87 g/mol, XLogP of 4.73, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 155072332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).