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

C48H61N5O7 — CID 102037504

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

tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 102037504) has the molecular formula C48H61N5O7 and a molecular weight of 820.04 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 102037504
• Molecular Formula: C48H61N5O7
• Molecular Weight: 820.04 g/mol
• Exact Mass: 819.46
• IUPAC Name: tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C48H61N5O7/c1-32(2)26-40(45(57)50-39(43(49)55)29-35-22-14-8-15-23-35)52-46(58)41(30-36-24-16-9-17-25-36)51-44(56)37(27-33-18-10-6-11-19-33)31-42(54)38(28-34-20-12-7-13-21-34)53-47(59)60-48(3,4)5/h6-25,32,37-42,54H,26-31H2,1-5H3,(H2,49,55)(H,50,57)(H,51,56)(H,52,58)(H,53,59)/t37-,38+,39+,40+,41+,42-/m1/s1
• InChIKey: VEAGNVJGCVBFFH-SMDSSEDKSA-N
• XLogP: 5.20
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.04
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 102037504) is tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

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

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

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

The InChIKey is VEAGNVJGCVBFFH-SMDSSEDKSA-N. The full InChI is InChI=1S/C48H61N5O7/c1-32(2)26-40(45(57)50-39(43(49)55)29-35-22-14-8-15-23-35)52-46(58)41(30-36-24-16-9-17-25-36)51-44(56)37(27-33-18-10-6-11-19-33)31-42(54)38(28-34-20-12-7-13-21-34)53-47(59)60-48(3,4)5/h6-25,32,37-42,54H,26-31H2,1-5H3,(H2,49,55)(H,50,57)(H,51,56)(H,52,58)(H,53,59)/t37-,38+,39+,40+,41+,42-/m1/s1.

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

tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 820.04 g/mol, XLogP of 5.20, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 102037504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).