1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea

C48H52N10O5 — CID 57339468

About 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea

1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea (PubChem CID 57339468) has the molecular formula C48H52N10O5 and a molecular weight of 849.01 g/mol. Its IUPAC name is 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
• PubChem CID: 57339468
• Molecular Formula: C48H52N10O5
• Molecular Weight: 849.01 g/mol
• Exact Mass: 848.41
• IUPAC Name: 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
• SMILES: CNC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(COCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)NC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H52N10O5/c1-49-47(61)55-41(35-11-5-3-6-12-35)45(59)57-25-9-15-39(57)43-51-27-37(53-43)33-21-17-31(18-22-33)29-63-30-32-19-23-34(24-20-32)38-28-52-44(54-38)40-16-10-26-58(40)46(60)42(56-48(62)50-2)36-13-7-4-8-14-36/h3-8,11-14,17-24,27-28,39-42H,9-10,15-16,25-26,29-30H2,1-2H3,(H,51,53)(H,52,54)(H2,49,55,61)(H2,50,56,62)/t39-,40-,41+,42+/m0/s1
• InChIKey: DVWBRDHLMPHWSN-ATUXXYJQSA-N
• XLogP: 6.85
• TPSA: 189.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.01
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

The IUPAC name of 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea (CID 57339468) is 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea.

What is the SMILES notation for 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

The canonical SMILES for 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea is CNC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(COCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)NC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

The InChIKey is DVWBRDHLMPHWSN-ATUXXYJQSA-N. The full InChI is InChI=1S/C48H52N10O5/c1-49-47(61)55-41(35-11-5-3-6-12-35)45(59)57-25-9-15-39(57)43-51-27-37(53-43)33-21-17-31(18-22-33)29-63-30-32-19-23-34(24-20-32)38-28-52-44(54-38)40-16-10-26-58(40)46(60)42(56-48(62)50-2)36-13-7-4-8-14-36/h3-8,11-14,17-24,27-28,39-42H,9-10,15-16,25-26,29-30H2,1-2H3,(H,51,53)(H,52,54)(H2,49,55,61)(H2,50,56,62)/t39-,40-,41+,42+/m0/s1.

What are the key properties of 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea has a molecular weight of 849.01 g/mol, XLogP of 6.85, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea is sourced from PubChem (CID 57339468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).