Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate

C₄₁H₅₀N₁₀O₆ — CID 155519411

About Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate

Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate (PubChem CID 155519411) has the molecular formula C₄₁H₅₀N₁₀O₆ and a molecular weight of 778.92 g/mol. Its IUPAC name is methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
• PubChem CID: 155519411
• Molecular Formula: C₄₁H₅₀N₁₀O₆
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.39
• IUPAC Name: methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
• SMILES: COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C41H50N10O6/c1-22(2)33(46-40(54)56-5)38(52)50-15-7-9-31(50)36-43-21-30(45-36)27-14-13-24-17-26(12-11-25(24)18-27)28-19-29-35(42-20-28)47-37(44-29)32-10-8-16-51(32)39(53)48-34(23(3)4)49-41(55)57-6/h11-14,17-23,31-34H,7-10,15-16H2,1-6H3,(H,43,45)(H,46,54)(H,48,53)(H,49,55)(H,42,44,47)/t31-,32-,33-,34-/m0/s1
• InChIKey: VSNRBBSPPQSRAL-CUPIEXAXSA-N
• XLogP: 6.40
• TPSA: 199.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate?

The IUPAC name of Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate (CID 155519411) is methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate.

What is the SMILES notation for Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate?

The canonical SMILES for Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate is COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C.

What is the InChIKey of Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate?

The InChIKey is VSNRBBSPPQSRAL-CUPIEXAXSA-N. The full InChI is InChI=1S/C41H50N10O6/c1-22(2)33(46-40(54)56-5)38(52)50-15-7-9-31(50)36-43-21-30(45-36)27-14-13-24-17-26(12-11-25(24)18-27)28-19-29-35(42-20-28)47-37(44-29)32-10-8-16-51(32)39(53)48-34(23(3)4)49-41(55)57-6/h11-14,17-23,31-34H,7-10,15-16H2,1-6H3,(H,43,45)(H,46,54)(H,48,53)(H,49,55)(H,42,44,47)/t31-,32-,33-,34-/m0/s1.

What are the key properties of Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate?

Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate has a molecular weight of 778.92 g/mol, XLogP of 6.40, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate is sourced from PubChem (CID 155519411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155519411 — identifiers, structure, computed properties (public domain)

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