methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C50H55ClN8O5 — CID 130410292

About methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 130410292) has the molecular formula C50H55ClN8O5 and a molecular weight of 883.49 g/mol. Its IUPAC name is methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 130410292
• Molecular Formula: C50H55ClN8O5
• Molecular Weight: 883.49 g/mol
• Exact Mass: 882.40
• IUPAC Name: methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCC(C)(O)CC5)[nH]4)cc3)cc2)[nH]1)C(=O)[C@H](NC(=O)OC)c1ccccc1Cl
• InChI: InChI=1S/C50H55ClN8O5/c1-4-26-58(47(60)44(56-49(62)64-3)38-13-8-9-14-39(38)51)32-43-52-30-40(54-43)35-20-16-33(17-21-35)34-18-22-36(23-19-34)41-31-53-46(55-41)42-15-10-27-59(42)48(61)45(37-11-6-5-7-12-37)57-28-24-50(2,63)25-29-57/h5-9,11-14,16-23,30-31,42,44-45,63H,4,10,15,24-29,32H2,1-3H3,(H,52,54)(H,53,55)(H,56,62)/t42-,44+,45+/m0/s1
• InChIKey: HQUWPUKNAJTMOU-HBKPRBPVSA-N
• XLogP: 8.87
• TPSA: 159.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.49
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 130410292) is methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCC(C)(O)CC5)[nH]4)cc3)cc2)[nH]1)C(=O)[C@H](NC(=O)OC)c1ccccc1Cl.

What is the InChIKey of methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The InChIKey is HQUWPUKNAJTMOU-HBKPRBPVSA-N. The full InChI is InChI=1S/C50H55ClN8O5/c1-4-26-58(47(60)44(56-49(62)64-3)38-13-8-9-14-39(38)51)32-43-52-30-40(54-43)35-20-16-33(17-21-35)34-18-22-36(23-19-34)41-31-53-46(55-41)42-15-10-27-59(42)48(61)45(37-11-6-5-7-12-37)57-28-24-50(2,63)25-29-57/h5-9,11-14,16-23,30-31,42,44-45,63H,4,10,15,24-29,32H2,1-3H3,(H,52,54)(H,53,55)(H,56,62)/t42-,44+,45+/m0/s1.

What are the key properties of methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 883.49 g/mol, XLogP of 8.87, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-1-(2-chlorophenyl)-2-[[5-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 130410292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).