[(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C39H50N8O8 — CID 68564750

About [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 68564750) has the molecular formula C39H50N8O8 and a molecular weight of 758.88 g/mol. Its IUPAC name is [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68564750
• Molecular Formula: C39H50N8O8
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.38
• IUPAC Name: [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: COCC[C@H](NC(=O)OC)C(=O)N[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCOC)NC(=O)O)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C39H50N8O8/c1-23(2)33(46-36(48)28(16-19-53-3)45-39(52)55-5)35-41-22-31(43-35)27-14-10-25(11-15-27)24-8-12-26(13-9-24)30-21-40-34(42-30)32-7-6-18-47(32)37(49)29(17-20-54-4)44-38(50)51/h8-15,21-23,28-29,32-33,44H,6-7,16-20H2,1-5H3,(H,40,42)(H,41,43)(H,45,52)(H,46,48)(H,50,51)/t28-,29-,32-,33+/m0/s1
• InChIKey: KFLFRXUYDCUMPW-JIYSQGDMSA-N
• XLogP: 5.04
• TPSA: 212.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 68564750) is [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is COCC[C@H](NC(=O)OC)C(=O)N[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCOC)NC(=O)O)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is KFLFRXUYDCUMPW-JIYSQGDMSA-N. The full InChI is InChI=1S/C39H50N8O8/c1-23(2)33(46-36(48)28(16-19-53-3)45-39(52)55-5)35-41-22-31(43-35)27-14-10-25(11-15-27)24-8-12-26(13-9-24)30-21-40-34(42-30)32-7-6-18-47(32)37(49)29(17-20-54-4)44-38(50)51/h8-15,21-23,28-29,32-33,44H,6-7,16-20H2,1-5H3,(H,40,42)(H,41,43)(H,45,52)(H,46,48)(H,50,51)/t28-,29-,32-,33+/m0/s1.

What are the key properties of [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

[(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 758.88 g/mol, XLogP of 5.04, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68564750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).