[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

C47H66N6O7 — CID 171357863

About [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 171357863) has the molecular formula C47H66N6O7 and a molecular weight of 827.08 g/mol. Its IUPAC name is [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
• PubChem CID: 171357863
• Molecular Formula: C47H66N6O7
• Molecular Weight: 827.08 g/mol
• Exact Mass: 826.50
• IUPAC Name: [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C
• InChI: InChI=1S/C47H66N6O7/c1-29(2)40(48)44(55)52-41(30(3)4)46(57)60-38(37(26-35-21-13-10-14-22-35)51-39(54)28-59-43-32(7)17-15-18-33(43)8)27-36(25-34-19-11-9-12-20-34)50-45(56)42(31(5)6)53-24-16-23-49-47(53)58/h9-15,17-22,29-31,36-38,40-42H,16,23-28,48H2,1-8H3,(H,49,58)(H,50,56)(H,51,54)(H,52,55)/t36-,37-,38-,40-,41-,42-/m0/s1
• InChIKey: JLLNFQNWDCYYNV-NWGRRJNYSA-N
• XLogP: 5.00
• TPSA: 181.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.08
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

The IUPAC name of [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (CID 171357863) is [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

The canonical SMILES for [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C.

What is the InChIKey of [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

The InChIKey is JLLNFQNWDCYYNV-NWGRRJNYSA-N. The full InChI is InChI=1S/C47H66N6O7/c1-29(2)40(48)44(55)52-41(30(3)4)46(57)60-38(37(26-35-21-13-10-14-22-35)51-39(54)28-59-43-32(7)17-15-18-33(43)8)27-36(25-34-19-11-9-12-20-34)50-45(56)42(31(5)6)53-24-16-23-49-47(53)58/h9-15,17-22,29-31,36-38,40-42H,16,23-28,48H2,1-8H3,(H,49,58)(H,50,56)(H,51,54)(H,52,55)/t36-,37-,38-,40-,41-,42-/m0/s1.

What are the key properties of [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

[(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 827.08 g/mol, XLogP of 5.00, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 171357863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).