carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate

C40H54N8O8 — CID 25134374

About carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate

carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate (PubChem CID 25134374) has the molecular formula C40H54N8O8 and a molecular weight of 774.92 g/mol. Its IUPAC name is carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate.

Molecular Properties

• Compound Name: carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate
• PubChem CID: 25134374
• Molecular Formula: C40H54N8O8
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.41
• IUPAC Name: carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate
• SMILES: COCC[C@H](N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](N[C@@H](CCOC)C(=O)OC(N)=O)C(C)C)[nH]4)c(C)c3C)cc2)[nH]1)C(C)C)C(=O)OC(N)=O
• InChI: InChI=1S/C40H54N8O8/c1-21(2)33(45-29(15-17-53-7)37(49)55-39(41)51)35-43-19-31(47-35)26-11-9-25(10-12-26)27-13-14-28(24(6)23(27)5)32-20-44-36(48-32)34(22(3)4)46-30(16-18-54-8)38(50)56-40(42)52/h9-14,19-22,29-30,33-34,45-46H,15-18H2,1-8H3,(H2,41,51)(H2,42,52)(H,43,47)(H,44,48)/t29-,30-,33-,34-/m0/s1
• InChIKey: YPKVWIXINUHUOH-ANFUHZJESA-N
• XLogP: 5.38
• TPSA: 238.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate?

The IUPAC name of carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate (CID 25134374) is carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate.

What is the SMILES notation for carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate?

The canonical SMILES for carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate is COCC[C@H](N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](N[C@@H](CCOC)C(=O)OC(N)=O)C(C)C)[nH]4)c(C)c3C)cc2)[nH]1)C(C)C)C(=O)OC(N)=O.

What is the InChIKey of carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate?

The InChIKey is YPKVWIXINUHUOH-ANFUHZJESA-N. The full InChI is InChI=1S/C40H54N8O8/c1-21(2)33(45-29(15-17-53-7)37(49)55-39(41)51)35-43-19-31(47-35)26-11-9-25(10-12-26)27-13-14-28(24(6)23(27)5)32-20-44-36(48-32)34(22(3)4)46-30(16-18-54-8)38(50)56-40(42)52/h9-14,19-22,29-30,33-34,45-46H,15-18H2,1-8H3,(H2,41,51)(H2,42,52)(H,43,47)(H,44,48)/t29-,30-,33-,34-/m0/s1.

What are the key properties of carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate?

carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate has a molecular weight of 774.92 g/mol, XLogP of 5.38, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl (2S)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-1-carbamoyloxy-4-methoxy-1-oxobutan-2-yl]amino]-2-methylpropyl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxybutanoate is sourced from PubChem (CID 25134374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).