methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C46H49N9O5 — CID 67682506

About methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 67682506) has the molecular formula C46H49N9O5 and a molecular weight of 807.96 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 67682506
• Molecular Formula: C46H49N9O5
• Molecular Weight: 807.96 g/mol
• Exact Mass: 807.39
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)CN(C)C)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C46H49N9O5/c1-53(2)28-40(56)52-42(31-9-5-4-6-10-31)45(58)55-22-8-12-39(55)44-47-25-36(50-44)30-15-13-29(14-16-30)32-17-18-34-24-35(20-19-33(34)23-32)37-26-48-43(51-37)38-11-7-21-54(38)41(57)27-49-46(59)60-3/h4-6,9-10,13-20,23-26,38-39,42H,7-8,11-12,21-22,27-28H2,1-3H3,(H,47,50)(H,48,51)(H,49,59)(H,52,56)/t38-,39-,42+/m0/s1
• InChIKey: BXXYYGRPHFKLBN-VQRUSENYSA-N
• XLogP: 6.39
• TPSA: 168.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.96
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 67682506) is methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)CN(C)C)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is BXXYYGRPHFKLBN-VQRUSENYSA-N. The full InChI is InChI=1S/C46H49N9O5/c1-53(2)28-40(56)52-42(31-9-5-4-6-10-31)45(58)55-22-8-12-39(55)44-47-25-36(50-44)30-15-13-29(14-16-30)32-17-18-34-24-35(20-19-33(34)23-32)37-26-48-43(51-37)38-11-7-21-54(38)41(57)27-49-46(59)60-3/h4-6,9-10,13-20,23-26,38-39,42H,7-8,11-12,21-22,27-28H2,1-3H3,(H,47,50)(H,48,51)(H,49,59)(H,52,56)/t38-,39-,42+/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 807.96 g/mol, XLogP of 6.39, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 67682506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).