methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C47H49N9O6 — CID 88529343

About methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 88529343) has the molecular formula C47H49N9O6 and a molecular weight of 835.97 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 88529343
• Molecular Formula: C47H49N9O6
• Molecular Weight: 835.97 g/mol
• Exact Mass: 835.38
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC=O)c6ccccc6)[nH]5)ccc4n3)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C47H49N9O6/c1-61-47(60)54-42(32-19-23-62-24-20-32)46(59)56-22-6-10-40(56)43-48-26-37(52-43)30-13-11-29(12-14-30)35-17-15-33-25-34(16-18-36(33)51-35)38-27-49-44(53-38)39-9-5-21-55(39)45(58)41(50-28-57)31-7-3-2-4-8-31/h2-4,7-8,11-18,25-28,32,39-42H,5-6,9-10,19-24H2,1H3,(H,48,52)(H,49,53)(H,50,57)(H,54,60)/t39-,40-,41+,42-/m0/s1
• InChIKey: DFTNZUXTGZWDKD-GFUJKPJOSA-N
• XLogP: 6.65
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.97
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 88529343) is methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC=O)c6ccccc6)[nH]5)ccc4n3)cc2)[nH]1)C1CCOCC1.

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

The InChIKey is DFTNZUXTGZWDKD-GFUJKPJOSA-N. The full InChI is InChI=1S/C47H49N9O6/c1-61-47(60)54-42(32-19-23-62-24-20-32)46(59)56-22-6-10-40(56)43-48-26-37(52-43)30-13-11-29(12-14-30)35-17-15-33-25-34(16-18-36(33)51-35)38-27-49-44(53-38)39-9-5-21-55(39)45(58)41(50-28-57)31-7-3-2-4-8-31/h2-4,7-8,11-18,25-28,32,39-42H,5-6,9-10,19-24H2,1H3,(H,48,52)(H,49,53)(H,50,57)(H,54,60)/t39-,40-,41+,42-/m0/s1.

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

methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 835.97 g/mol, XLogP of 6.65, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 88529343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).