methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate

C42H52N8O7 — CID 163620233

About methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate

methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate (PubChem CID 163620233) has the molecular formula C42H52N8O7 and a molecular weight of 780.93 g/mol. Its IUPAC name is methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
• PubChem CID: 163620233
• Molecular Formula: C42H52N8O7
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.40
• IUPAC Name: methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
• SMILES: COC(=O)NCC(C(=O)N1CCCC1c1nc2c([nH]1)COc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)ccc1-2)C(C)C
• InChI: InChI=1S/C42H52N8O7/c1-23(2)29(20-44-41(53)55-5)39(51)49-17-8-10-33(49)38-46-31-22-57-34-19-27(15-16-28(34)36(31)47-38)25-11-13-26(14-12-25)30-21-43-37(45-30)32-9-7-18-50(32)40(52)35(24(3)4)48-42(54)56-6/h11-16,19,21,23-24,29,32-33,35H,7-10,17-18,20,22H2,1-6H3,(H,43,45)(H,44,53)(H,46,47)(H,48,54)/t29?,32-,33?,35-/m0/s1
• InChIKey: HNMHZACYOOPTQO-BXZVHGFKSA-N
• XLogP: 6.36
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The IUPAC name of methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate (CID 163620233) is methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate is COC(=O)NCC(C(=O)N1CCCC1c1nc2c([nH]1)COc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)ccc1-2)C(C)C.

What is the InChIKey of methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The InChIKey is HNMHZACYOOPTQO-BXZVHGFKSA-N. The full InChI is InChI=1S/C42H52N8O7/c1-23(2)29(20-44-41(53)55-5)39(51)49-17-8-10-33(49)38-46-31-22-57-34-19-27(15-16-28(34)36(31)47-38)25-11-13-26(14-12-25)30-21-43-37(45-30)32-9-7-18-50(32)40(52)35(24(3)4)48-42(54)56-6/h11-16,19,21,23-24,29,32-33,35H,7-10,17-18,20,22H2,1-6H3,(H,43,45)(H,44,53)(H,46,47)(H,48,54)/t29?,32-,33?,35-/m0/s1.

What are the key properties of methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate has a molecular weight of 780.93 g/mol, XLogP of 6.36, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 163620233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).