methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H44FN9O6 — CID 54760519

About methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 54760519) has the molecular formula C46H44FN9O6 and a molecular weight of 837.91 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 54760519
• Molecular Formula: C46H44FN9O6
• Molecular Weight: 837.91 g/mol
• Exact Mass: 837.34
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: C#CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4F)ccc3c2)[nH]1
• InChI: InChI=1S/C46H44FN9O6/c1-4-10-35(53-45(59)61-2)43(57)55-21-8-13-38(55)41-48-25-36(51-41)29-16-19-33-28(23-29)17-20-34(50-33)31-18-15-30(24-32(31)47)37-26-49-42(52-37)39-14-9-22-56(39)44(58)40(54-46(60)62-3)27-11-6-5-7-12-27/h1,5-7,11-12,15-20,23-26,35,38-40H,8-10,13-14,21-22H2,2-3H3,(H,48,51)(H,49,52)(H,53,59)(H,54,60)/t35-,38-,39-,40+/m0/s1
• InChIKey: GTSCGVAPTXPZDB-GEODFTHISA-N
• XLogP: 6.99
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.91
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 54760519) is methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is C#CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4F)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is GTSCGVAPTXPZDB-GEODFTHISA-N. The full InChI is InChI=1S/C46H44FN9O6/c1-4-10-35(53-45(59)61-2)43(57)55-21-8-13-38(55)41-48-25-36(51-41)29-16-19-33-28(23-29)17-20-34(50-33)31-18-15-30(24-32(31)47)37-26-49-42(52-37)39-14-9-22-56(39)44(58)40(54-46(60)62-3)27-11-6-5-7-12-27/h1,5-7,11-12,15-20,23-26,35,38-40H,8-10,13-14,21-22H2,2-3H3,(H,48,51)(H,49,52)(H,53,59)(H,54,60)/t35-,38-,39-,40+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 837.91 g/mol, XLogP of 6.99, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 54760519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).