propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate

C40H50N8O6 — CID 118928248

About propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate

propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 118928248) has the molecular formula C40H50N8O6 and a molecular weight of 738.89 g/mol. Its IUPAC name is propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
• PubChem CID: 118928248
• Molecular Formula: C40H50N8O6
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.39
• IUPAC Name: propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
• SMILES: CCCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OCCC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C40H50N8O6/c1-5-21-53-39(51)43-25(3)37(49)47-19-7-9-33(47)35-41-23-31(45-35)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-24-42-36(46-32)34-10-8-20-48(34)38(50)26(4)44-40(52)54-22-6-2/h11-18,23-26,33-34H,5-10,19-22H2,1-4H3,(H,41,45)(H,42,46)(H,43,51)(H,44,52)/t25-,26-,33-,34-/m0/s1
• InChIKey: IMOMQVFAEGRHCH-PNRIMKNJSA-N
• XLogP: 6.51
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate?

The IUPAC name of propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate (CID 118928248) is propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate.

What is the SMILES notation for propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate?

The canonical SMILES for propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate is CCCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OCCC)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate?

The InChIKey is IMOMQVFAEGRHCH-PNRIMKNJSA-N. The full InChI is InChI=1S/C40H50N8O6/c1-5-21-53-39(51)43-25(3)37(49)47-19-7-9-33(47)35-41-23-31(45-35)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-24-42-36(46-32)34-10-8-20-48(34)38(50)26(4)44-40(52)54-22-6-2/h11-18,23-26,33-34H,5-10,19-22H2,1-4H3,(H,41,45)(H,42,46)(H,43,51)(H,44,52)/t25-,26-,33-,34-/m0/s1.

What are the key properties of propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate?

propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 738.89 g/mol, XLogP of 6.51, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(propoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 118928248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).