[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid

C43H50N8O5 — CID 68606092

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid (PubChem CID 68606092) has the molecular formula C43H50N8O5 and a molecular weight of 758.92 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 68606092
• Molecular Formula: C43H50N8O5
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.39
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](COC)NC(=O)O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C43H50N8O5/c1-4-49(5-2)38(32-11-7-6-8-12-32)42(53)51-24-10-14-37(51)40-45-26-34(47-40)31-21-17-29(18-22-31)28-15-19-30(20-16-28)33-25-44-39(46-33)36-13-9-23-50(36)41(52)35(27-56-3)48-43(54)55/h6-8,11-12,15-22,25-26,35-38,48H,4-5,9-10,13-14,23-24,27H2,1-3H3,(H,44,46)(H,45,47)(H,54,55)/t35-,36-,37-,38+/m0/s1
• InChIKey: VMKZPIILCSDDHG-IZBQCXFTSA-N
• XLogP: 6.83
• TPSA: 159.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid (CID 68606092) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](COC)NC(=O)O)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid?

The InChIKey is VMKZPIILCSDDHG-IZBQCXFTSA-N. The full InChI is InChI=1S/C43H50N8O5/c1-4-49(5-2)38(32-11-7-6-8-12-32)42(53)51-24-10-14-37(51)40-45-26-34(47-40)31-21-17-29(18-22-31)28-15-19-30(20-16-28)33-25-44-39(46-33)36-13-9-23-50(36)41(52)35(27-56-3)48-43(54)55/h6-8,11-12,15-22,25-26,35-38,48H,4-5,9-10,13-14,23-24,27H2,1-3H3,(H,44,46)(H,45,47)(H,54,55)/t35-,36-,37-,38+/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid has a molecular weight of 758.92 g/mol, XLogP of 6.83, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68606092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).