[1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid

C43H52N8O4 — CID 68604647

About [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 68604647) has the molecular formula C43H52N8O4 and a molecular weight of 744.94 g/mol. Its IUPAC name is [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 68604647
• Molecular Formula: C43H52N8O4
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.41
• IUPAC Name: [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(C2(c3cnc([C@@H]4CCCN4C(=O)C(C)(C)NC(=O)O)[nH]3)C=CC(c3ccccc3)=CC2)[nH]1)c1ccccc1
• InChI: InChI=1S/C43H52N8O4/c1-5-49(6-2)36(31-17-11-8-12-18-31)39(52)50-25-13-19-32(50)37-44-27-34(46-37)43(23-21-30(22-24-43)29-15-9-7-10-16-29)35-28-45-38(47-35)33-20-14-26-51(33)40(53)42(3,4)48-41(54)55/h7-12,15-18,21-23,27-28,32-33,36,48H,5-6,13-14,19-20,24-26H2,1-4H3,(H,44,46)(H,45,47)(H,54,55)/t32-,33-,36+,43?/m0/s1
• InChIKey: BQCUEJTZOGHRRJ-CPAUTWSWSA-N
• XLogP: 6.92
• TPSA: 150.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 68604647) is [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(C2(c3cnc([C@@H]4CCCN4C(=O)C(C)(C)NC(=O)O)[nH]3)C=CC(c3ccccc3)=CC2)[nH]1)c1ccccc1.

What is the InChIKey of [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The InChIKey is BQCUEJTZOGHRRJ-CPAUTWSWSA-N. The full InChI is InChI=1S/C43H52N8O4/c1-5-49(6-2)36(31-17-11-8-12-18-31)39(52)50-25-13-19-32(50)37-44-27-34(46-37)43(23-21-30(22-24-43)29-15-9-7-10-16-29)35-28-45-38(47-35)33-20-14-26-51(33)40(53)42(3,4)48-41(54)55/h7-12,15-18,21-23,27-28,32-33,36,48H,5-6,13-14,19-20,24-26H2,1-4H3,(H,44,46)(H,45,47)(H,54,55)/t32-,33-,36+,43?/m0/s1.

What are the key properties of [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

[1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 744.94 g/mol, XLogP of 6.92, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-[5-[1-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4-phenylcyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68604647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).