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

C42H51N9O8 — CID 155554271

IUPACmethyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1)[C@@H](C)OC
InChIInChI=1S/C42H51N9O8/c1-23(56-3)35(47-41(54)58-5)39(52)50-17-7-9-33(50)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-51(34)40(53)48-36(24(2)57-4)49-42(55)59-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t23-,24-,33+,34+,35+,36+/m1/s1
InChIKeyOENBJFIBLNPMOE-OYDNEJTASA-N
MW809.93 g/mol
LogP5.76
Rot. Bonds12

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

methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate (PubChem CID 155554271) has the molecular formula C42H51N9O8 and a molecular weight of 809.93 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate
PubChem CID155554271
Molecular FormulaC42H51N9O8
Molecular Weight809.93 g/mol
Exact Mass809.39
IUPAC Namemethyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1)[C@@H](C)OC
InChIInChI=1S/C42H51N9O8/c1-23(56-3)35(47-41(54)58-5)39(52)50-17-7-9-33(50)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-51(34)40(53)48-36(24(2)57-4)49-42(55)59-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t23-,24-,33+,34+,35+,36+/m1/s1
InChIKeyOENBJFIBLNPMOE-OYDNEJTASA-N
XLogP5.76
TPSA205.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.93
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate (CID 155554271) is methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]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@@H](C)OC)[nH]5)ccc4c3)cc2[nH]1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate?
The InChIKey is OENBJFIBLNPMOE-OYDNEJTASA-N. The full InChI is InChI=1S/C42H51N9O8/c1-23(56-3)35(47-41(54)58-5)39(52)50-17-7-9-33(50)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-51(34)40(53)48-36(24(2)57-4)49-42(55)59-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t23-,24-,33+,34+,35+,36+/m1/s1.
What are the key properties of methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate?
methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate has a molecular weight of 809.93 g/mol, XLogP of 5.76, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 155554271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).