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

C46H59N7O6 — CID 68795507

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

[(2S)-1-[[(2S,4R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68795507) has the molecular formula C46H59N7O6 and a molecular weight of 806.02 g/mol. Its IUPAC name is [(2S)-1-[[(2S,4R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,4R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68795507
• Molecular Formula: C46H59N7O6
• Molecular Weight: 806.02 g/mol
• Exact Mass: 805.45
• IUPAC Name: [(2S)-1-[[(2S,4R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: Cc1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@H](Cc3ccc(-c4ccccn4)cc3)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)C(C)(C)C)C2=O)n1
• InChI: InChI=1S/C46H59N7O6/c1-30-14-13-17-34(48-30)29-52-24-25-53(44(52)59)40(46(5,6)7)42(56)50-37(27-31-15-9-8-10-16-31)38(54)28-35(49-41(55)39(45(2,3)4)51-43(57)58)26-32-19-21-33(22-20-32)36-18-11-12-23-47-36/h8-23,35,37-40,51,54H,24-29H2,1-7H3,(H,49,55)(H,50,56)(H,57,58)/t35-,37-,38+,39+,40+/m0/s1
• InChIKey: ARPFCBSJVJQUOJ-UREOVUFLSA-N
• XLogP: 5.99
• TPSA: 177.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.02
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[[(2S,4R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68795507) is [(2S)-1-[[(2S,4R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S)-1-[[(2S,4R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is Cc1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@H](Cc3ccc(-c4ccccn4)cc3)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)C(C)(C)C)C2=O)n1.

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

The InChIKey is ARPFCBSJVJQUOJ-UREOVUFLSA-N. The full InChI is InChI=1S/C46H59N7O6/c1-30-14-13-17-34(48-30)29-52-24-25-53(44(52)59)40(46(5,6)7)42(56)50-37(27-31-15-9-8-10-16-31)38(54)28-35(49-41(55)39(45(2,3)4)51-43(57)58)26-32-19-21-33(22-20-32)36-18-11-12-23-47-36/h8-23,35,37-40,51,54H,24-29H2,1-7H3,(H,49,55)(H,50,56)(H,57,58)/t35-,37-,38+,39+,40+/m0/s1.

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

[(2S)-1-[[(2S,4R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 806.02 g/mol, XLogP of 5.99, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,4R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68795507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).