[(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-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid

C46H52N10O4 — CID 68606291

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-(3-methylimidazol-4-yl)-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-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 68606291) has the molecular formula C46H52N10O4 and a molecular weight of 808.99 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-(3-methylimidazol-4-yl)-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-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 68606291
• Molecular Formula: C46H52N10O4
• Molecular Weight: 808.99 g/mol
• Exact Mass: 808.42
• 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-(3-methylimidazol-4-yl)-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](Cc5cncn5C)NC(=O)O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H52N10O4/c1-4-54(5-2)41(34-11-7-6-8-12-34)45(58)56-24-10-14-40(56)43-49-28-38(51-43)33-21-17-31(18-22-33)30-15-19-32(20-16-30)37-27-48-42(50-37)39-13-9-23-55(39)44(57)36(52-46(59)60)25-35-26-47-29-53(35)3/h6-8,11-12,15-22,26-29,36,39-41,52H,4-5,9-10,13-14,23-25H2,1-3H3,(H,48,50)(H,49,51)(H,59,60)/t36-,39-,40-,41+/m0/s1
• InChIKey: XGHCHVPYZJUCOJ-FOKVWGOMSA-N
• XLogP: 7.16
• TPSA: 168.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.99
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(3-methylimidazol-4-yl)-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-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid (CID 68606291) 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-(3-methylimidazol-4-yl)-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-(3-methylimidazol-4-yl)-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-(3-methylimidazol-4-yl)-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](Cc5cncn5C)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-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid?

The InChIKey is XGHCHVPYZJUCOJ-FOKVWGOMSA-N. The full InChI is InChI=1S/C46H52N10O4/c1-4-54(5-2)41(34-11-7-6-8-12-34)45(58)56-24-10-14-40(56)43-49-28-38(51-43)33-21-17-31(18-22-33)30-15-19-32(20-16-30)37-27-48-42(50-37)39-13-9-23-55(39)44(57)36(52-46(59)60)25-35-26-47-29-53(35)3/h6-8,11-12,15-22,26-29,36,39-41,52H,4-5,9-10,13-14,23-25H2,1-3H3,(H,48,50)(H,49,51)(H,59,60)/t36-,39-,40-,41+/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-(3-methylimidazol-4-yl)-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-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 808.99 g/mol, XLogP of 7.16, 14 rotatable bonds, 4 hydrogen bond donors, and 8 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-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68606291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).