methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C46H48N8O7 — CID 77384041

About methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 77384041) has the molecular formula C46H48N8O7 and a molecular weight of 824.94 g/mol. Its IUPAC name is methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 77384041
• Molecular Formula: C46H48N8O7
• Molecular Weight: 824.94 g/mol
• Exact Mass: 824.36
• IUPAC Name: methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COCC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C46H48N8O7/c1-59-27-37(51-45(57)60-2)43(55)53-21-7-11-38(53)41-48-26-36(50-41)34-20-19-32-23-31(17-18-33(32)24-34)28-13-15-29(16-14-28)35-25-47-42(49-35)39-12-8-22-54(39)44(56)40(52-46(58)61-3)30-9-5-4-6-10-30/h4-6,9-10,13-20,23-26,37-40H,7-8,11-12,21-22,27H2,1-3H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)
• InChIKey: VDSWAMNHFRFNKF-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.94
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 77384041) is methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COCC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is VDSWAMNHFRFNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N8O7/c1-59-27-37(51-45(57)60-2)43(55)53-21-7-11-38(53)41-48-26-36(50-41)34-20-19-32-23-31(17-18-33(32)24-34)28-13-15-29(16-14-28)35-25-47-42(49-35)39-12-8-22-54(39)44(56)40(52-46(58)61-3)30-9-5-4-6-10-30/h4-6,9-10,13-20,23-26,37-40H,7-8,11-12,21-22,27H2,1-3H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58).

What are the key properties of methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 824.94 g/mol, XLogP of 7.08, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methoxy-1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 77384041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).