methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate

C42H51N9O8 — CID 155552562

About methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate

methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate (PubChem CID 155552562) has the molecular formula C42H51N9O8 and a molecular weight of 809.93 g/mol. Its IUPAC name is methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate
• PubChem CID: 155552562
• Molecular Formula: C42H51N9O8
• Molecular Weight: 809.93 g/mol
• Exact Mass: 809.39
• IUPAC Name: methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate
• SMILES: COC(=O)N[C@H](NC(=O)N1CCOC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6COCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C42H51N9O8/c1-23(2)35(47-41(54)56-5)39(52)50-13-15-58-21-33(50)37-43-20-32(46-37)29-10-9-25-17-26(7-8-27(25)18-29)28-11-12-30-31(19-28)45-38(44-30)34-22-59-16-14-51(34)40(53)48-36(24(3)4)49-42(55)57-6/h7-12,17-20,23-24,33-36H,13-16,21-22H2,1-6H3,(H,43,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t33-,34-,35-,36-/m0/s1
• InChIKey: XSLTUSLFYQABCH-ZYADHFCISA-N
• XLogP: 5.47
• TPSA: 205.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.93
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate (CID 155552562) is methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate is COC(=O)N[C@H](NC(=O)N1CCOC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6COCCN6C(=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-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate?

The InChIKey is XSLTUSLFYQABCH-ZYADHFCISA-N. The full InChI is InChI=1S/C42H51N9O8/c1-23(2)35(47-41(54)56-5)39(52)50-13-15-58-21-33(50)37-43-20-32(46-37)29-10-9-25-17-26(7-8-27(25)18-29)28-11-12-30-31(19-28)45-38(44-30)34-22-59-16-14-51(34)40(53)48-36(24(3)4)49-42(55)57-6/h7-12,17-20,23-24,33-36H,13-16,21-22H2,1-6H3,(H,43,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t33-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate?

methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate has a molecular weight of 809.93 g/mol, XLogP of 5.47, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate is sourced from PubChem (CID 155552562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).