methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H56N8O7 — CID 123808087

About methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123808087) has the molecular formula C48H56N8O7 and a molecular weight of 857.03 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123808087
• Molecular Formula: C48H56N8O7
• Molecular Weight: 857.03 g/mol
• Exact Mass: 856.43
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCC1CC(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCC(C)N6C(=O)C(NC(=O)OC6CC6)c6ccccc6)[nH]5)cc4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C48H56N8O7/c1-28(2)41(53-47(59)62-5)45(57)55-26-30(27-61-4)23-40(55)44-50-25-38(52-44)34-18-14-32(15-19-34)31-12-16-33(17-13-31)37-24-49-43(51-37)39-22-11-29(3)56(39)46(58)42(35-9-7-6-8-10-35)54-48(60)63-36-20-21-36/h6-10,12-19,24-25,28-30,36,39-42H,11,20-23,26-27H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)
• InChIKey: SPICXMOMHCPNSG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123808087) is methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCC1CC(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCC(C)N6C(=O)C(NC(=O)OC6CC6)c6ccccc6)[nH]5)cc4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SPICXMOMHCPNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N8O7/c1-28(2)41(53-47(59)62-5)45(57)55-26-30(27-61-4)23-40(55)44-50-25-38(52-44)34-18-14-32(15-19-34)31-12-16-33(17-13-31)37-24-49-43(51-37)39-22-11-29(3)56(39)46(58)42(35-9-7-6-8-10-35)54-48(60)63-36-20-21-36/h6-10,12-19,24-25,28-30,36,39-42H,11,20-23,26-27H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60).

What are the key properties of methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 857.03 g/mol, XLogP of 7.73, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123808087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).