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

C47H52N10O6 — CID 155070489

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

methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-(1-methyl-2H-pyrazin-3-yl)-2-oxoethyl]carbamate (PubChem CID 155070489) has the molecular formula C47H52N10O6 and a molecular weight of 853.00 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-(1-methyl-2H-pyrazin-3-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-(1-methyl-2H-pyrazin-3-yl)-2-oxoethyl]carbamate
• PubChem CID: 155070489
• Molecular Formula: C47H52N10O6
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.41
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-(1-methyl-2H-pyrazin-3-yl)-2-oxoethyl]carbamate
• SMILES: C=C1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C2=NC=CN(C)C2)C1
• InChI: InChI=1S/C47H52N10O6/c1-27(2)40(53-46(60)62-5)44(58)56-18-7-8-38(56)42-49-24-36(52-42)34-16-15-32-21-31(13-14-33(32)22-34)29-9-11-30(12-10-29)35-23-50-43(51-35)39-20-28(3)25-57(39)45(59)41(54-47(61)63-6)37-26-55(4)19-17-48-37/h9-17,19,21-24,27,38-41H,3,7-8,18,20,25-26H2,1-2,4-6H3,(H,49,52)(H,50,51)(H,53,60)(H,54,61)/t38-,39-,40-,41?/m0/s1
• InChIKey: LVRVLRSGSUQXAV-VQAUKWPSSA-N
• XLogP: 6.74
• TPSA: 190.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-(1-methyl-2H-pyrazin-3-yl)-2-oxoethyl]carbamate (CID 155070489) is methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-(1-methyl-2H-pyrazin-3-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-(1-methyl-2H-pyrazin-3-yl)-2-oxoethyl]carbamate is C=C1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C2=NC=CN(C)C2)C1.

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

The InChIKey is LVRVLRSGSUQXAV-VQAUKWPSSA-N. The full InChI is InChI=1S/C47H52N10O6/c1-27(2)40(53-46(60)62-5)44(58)56-18-7-8-38(56)42-49-24-36(52-42)34-16-15-32-21-31(13-14-33(32)22-34)29-9-11-30(12-10-29)35-23-50-43(51-35)39-20-28(3)25-57(39)45(59)41(54-47(61)63-6)37-26-55(4)19-17-48-37/h9-17,19,21-24,27,38-41H,3,7-8,18,20,25-26H2,1-2,4-6H3,(H,49,52)(H,50,51)(H,53,60)(H,54,61)/t38-,39-,40-,41?/m0/s1.

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

methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-(1-methyl-2H-pyrazin-3-yl)-2-oxoethyl]carbamate has a molecular weight of 853.00 g/mol, XLogP of 6.74, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-(1-methyl-2H-pyrazin-3-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 155070489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).