methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate

C45H49N9O6 — CID 155526994

About methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate

methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate (PubChem CID 155526994) has the molecular formula C45H49N9O6 and a molecular weight of 811.94 g/mol. Its IUPAC name is methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate
• PubChem CID: 155526994
• Molecular Formula: C45H49N9O6
• Molecular Weight: 811.94 g/mol
• Exact Mass: 811.38
• IUPAC Name: methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate
• SMILES: COC(=O)N[C@@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C45H49N9O6/c1-26(2)38(50-44(57)59-3)42(55)53-20-8-12-36(53)40-46-25-35(49-40)32-17-16-28-22-29(14-15-30(28)23-32)31-18-19-33-34(24-31)48-41(47-33)37-13-9-21-54(37)43(56)51-39(52-45(58)60-4)27-10-6-5-7-11-27/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,46,49)(H,47,48)(H,50,57)(H,51,56)(H,52,58)/t36-,37-,38-,39+/m0/s1
• InChIKey: OJOFPACAVIFSJY-BTSKBWHGSA-N
• XLogP: 7.72
• TPSA: 186.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.94
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate?

The IUPAC name of methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate (CID 155526994) is methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate.

What is the SMILES notation for methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate?

The canonical SMILES for methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate is COC(=O)N[C@@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate?

The InChIKey is OJOFPACAVIFSJY-BTSKBWHGSA-N. The full InChI is InChI=1S/C45H49N9O6/c1-26(2)38(50-44(57)59-3)42(55)53-20-8-12-36(53)40-46-25-35(49-40)32-17-16-28-22-29(14-15-30(28)23-32)31-18-19-33-34(24-31)48-41(47-33)37-13-9-21-54(37)43(56)51-39(52-45(58)60-4)27-10-6-5-7-11-27/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,46,49)(H,47,48)(H,50,57)(H,51,56)(H,52,58)/t36-,37-,38-,39+/m0/s1.

What are the key properties of methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate?

methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate has a molecular weight of 811.94 g/mol, XLogP of 7.72, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate is sourced from PubChem (CID 155526994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).