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

C43H48N8O6 — CID 139299767

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

methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 139299767) has the molecular formula C43H48N8O6 and a molecular weight of 772.91 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 139299767
• Molecular Formula: C43H48N8O6
• Molecular Weight: 772.91 g/mol
• Exact Mass: 772.37
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C=C1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)C(C)NC(=O)OC)C1
• InChI: InChI=1S/C43H48N8O6/c1-24(2)37(49-43(55)57-6)41(53)50-17-7-8-35(50)38-44-22-34(48-38)32-16-15-30-19-29(13-14-31(30)20-32)27-9-11-28(12-10-27)33-21-45-39(47-33)36-18-25(3)23-51(36)40(52)26(4)46-42(54)56-5/h9-16,19-22,24,26,35-37H,3,7-8,17-18,23H2,1-2,4-6H3,(H,44,48)(H,45,47)(H,46,54)(H,49,55)/t26?,35-,36-,37?/m0/s1
• InChIKey: SJIMIVLPBMVTHW-DTYRQHAUSA-N
• XLogP: 6.91
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.91
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 139299767) is methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C=C1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)C(C)NC(=O)OC)C1.

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

The InChIKey is SJIMIVLPBMVTHW-DTYRQHAUSA-N. The full InChI is InChI=1S/C43H48N8O6/c1-24(2)37(49-43(55)57-6)41(53)50-17-7-8-35(50)38-44-22-34(48-38)32-16-15-30-19-29(13-14-31(30)20-32)27-9-11-28(12-10-27)33-21-45-39(47-33)36-18-25(3)23-51(36)40(52)26(4)46-42(54)56-5/h9-16,19-22,24,26,35-37H,3,7-8,17-18,23H2,1-2,4-6H3,(H,44,48)(H,45,47)(H,46,54)(H,49,55)/t26?,35-,36-,37?/m0/s1.

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

methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 772.91 g/mol, XLogP of 6.91, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139299767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).