methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H48N8O4 — CID 67477045

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67477045) has the molecular formula C47H48N8O4 and a molecular weight of 788.95 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 67477045
• Molecular Formula: C47H48N8O4
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.38
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@H](N)c5ccccc5)nc3-4)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H48N8O4/c1-59-47(58)53-41(32-13-6-3-7-14-32)46(57)55-26-9-17-38(55)43-49-28-37(51-43)30-21-19-29(20-22-30)33-23-24-35-34(27-33)15-8-16-36-42(35)52-44(50-36)39-18-10-25-54(39)45(56)40(48)31-11-4-2-5-12-31/h2-7,11-14,19-24,27-28,38-41H,8-10,15-18,25-26,48H2,1H3,(H,49,51)(H,50,52)(H,53,58)/t38-,39-,40+,41+/m0/s1
• InChIKey: HDAYEVWBLTZHLX-LETRWZBTSA-N
• XLogP: 7.75
• TPSA: 162.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67477045) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@H](N)c5ccccc5)nc3-4)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is HDAYEVWBLTZHLX-LETRWZBTSA-N. The full InChI is InChI=1S/C47H48N8O4/c1-59-47(58)53-41(32-13-6-3-7-14-32)46(57)55-26-9-17-38(55)43-49-28-37(51-43)30-21-19-29(20-22-30)33-23-24-35-34(27-33)15-8-16-36-42(35)52-44(50-36)39-18-10-25-54(39)45(56)40(48)31-11-4-2-5-12-31/h2-7,11-14,19-24,27-28,38-41H,8-10,15-18,25-26,48H2,1H3,(H,49,51)(H,50,52)(H,53,58)/t38-,39-,40+,41+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 788.95 g/mol, XLogP of 7.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67477045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).