[2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid

C40H54N8O8 — CID 66820283

About [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid

[2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid (PubChem CID 66820283) has the molecular formula C40H54N8O8 and a molecular weight of 774.92 g/mol. Its IUPAC name is [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid
• PubChem CID: 66820283
• Molecular Formula: C40H54N8O8
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.41
• IUPAC Name: [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid
• SMILES: COC(C)C(NC(c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](N[C@H](C(=O)NC(=O)O)[C@@H](C)OC)C(C)C)[nH]4)c(C)c3C)cc2)[nH]1)C(C)C)C(=O)NC(=O)O
• InChI: InChI=1S/C40H54N8O8/c1-19(2)31(45-33(23(7)55-9)37(49)47-39(51)52)35-41-17-29(43-35)26-13-11-25(12-14-26)27-15-16-28(22(6)21(27)5)30-18-42-36(44-30)32(20(3)4)46-34(24(8)56-10)38(50)48-40(53)54/h11-20,23-24,31-34,45-46H,1-10H3,(H,41,43)(H,42,44)(H,47,49)(H,48,50)(H,51,52)(H,53,54)/t23?,24-,31?,32-,33?,34+/m1/s1
• InChIKey: JMBUUUAIJWNNMC-UKJBPSLDSA-N
• XLogP: 5.72
• TPSA: 232.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid?

The IUPAC name of [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid (CID 66820283) is [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid.

What is the SMILES notation for [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid?

The canonical SMILES for [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid is COC(C)C(NC(c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](N[C@H](C(=O)NC(=O)O)[C@@H](C)OC)C(C)C)[nH]4)c(C)c3C)cc2)[nH]1)C(C)C)C(=O)NC(=O)O.

What is the InChIKey of [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid?

The InChIKey is JMBUUUAIJWNNMC-UKJBPSLDSA-N. The full InChI is InChI=1S/C40H54N8O8/c1-19(2)31(45-33(23(7)55-9)37(49)47-39(51)52)35-41-17-29(43-35)26-13-11-25(12-14-26)27-15-16-28(22(6)21(27)5)30-18-42-36(44-30)32(20(3)4)46-34(24(8)56-10)38(50)48-40(53)54/h11-20,23-24,31-34,45-46H,1-10H3,(H,41,43)(H,42,44)(H,47,49)(H,48,50)(H,51,52)(H,53,54)/t23?,24-,31?,32-,33?,34+/m1/s1.

What are the key properties of [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid?

[2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid has a molecular weight of 774.92 g/mol, XLogP of 5.72, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-1-(carboxyamino)-3-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methoxybutanoyl]carbamic acid is sourced from PubChem (CID 66820283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).