[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C47H61N7O6 — CID 67407804

About [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67407804) has the molecular formula C47H61N7O6 and a molecular weight of 820.05 g/mol. Its IUPAC name is [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67407804
• Molecular Formula: C47H61N7O6
• Molecular Weight: 820.05 g/mol
• Exact Mass: 819.47
• IUPAC Name: [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C47H61N7O6/c1-8-31(2)41(54-26-25-53(45(54)58)30-36-18-14-15-32(3)49-36)43(56)51-39(28-33-16-10-9-11-17-33)40(55)29-37(50-44(57)42(47(4,5)6)52(7)46(59)60)27-34-20-22-35(23-21-34)38-19-12-13-24-48-38/h9-24,31,37,39-42,55H,8,25-30H2,1-7H3,(H,50,57)(H,51,56)(H,59,60)/t31?,37-,39+,40+,41+,42-/m1/s1
• InChIKey: RSAZFZQDKMCKPF-DBFDGSMBSA-N
• XLogP: 6.33
• TPSA: 168.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.05
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67407804) is [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O.

What is the InChIKey of [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is RSAZFZQDKMCKPF-DBFDGSMBSA-N. The full InChI is InChI=1S/C47H61N7O6/c1-8-31(2)41(54-26-25-53(45(54)58)30-36-18-14-15-32(3)49-36)43(56)51-39(28-33-16-10-9-11-17-33)40(55)29-37(50-44(57)42(47(4,5)6)52(7)46(59)60)27-34-20-22-35(23-21-34)38-19-12-13-24-48-38/h9-24,31,37,39-42,55H,8,25-30H2,1-7H3,(H,50,57)(H,51,56)(H,59,60)/t31?,37-,39+,40+,41+,42-/m1/s1.

What are the key properties of [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 820.05 g/mol, XLogP of 6.33, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67407804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).