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

C41H50N10O6 — CID 155548397

IUPACmethyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
SMILESCOC(=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)ccc4n3)cc2[nH]1)C(C)C
InChIInChI=1S/C41H50N10O6/c1-22(2)34(47-40(54)56-5)38(52)50-17-7-9-32(50)36-42-21-31(46-36)25-12-15-27-24(19-25)11-14-28(43-27)26-13-16-29-30(20-26)45-37(44-29)33-10-8-18-51(33)39(53)48-35(23(3)4)49-41(55)57-6/h11-16,19-23,32-35H,7-10,17-18H2,1-6H3,(H,42,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t32-,33-,34-,35-/m0/s1
InChIKeyLHVWKQKTRWWRCS-BBACVFHCSA-N
MW778.92 g/mol
LogP6.40
Rot. Bonds10

About methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-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]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate (PubChem CID 155548397) 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]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
PubChem CID155548397
Molecular FormulaC41H50N10O6
Molecular Weight778.92 g/mol
Exact Mass778.39
IUPAC Namemethyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
SMILESCOC(=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)ccc4n3)cc2[nH]1)C(C)C
InChIInChI=1S/C41H50N10O6/c1-22(2)34(47-40(54)56-5)38(52)50-17-7-9-32(50)36-42-21-31(46-36)25-12-15-27-24(19-25)11-14-28(43-27)26-13-16-29-30(20-26)45-37(44-29)33-10-8-18-51(33)39(53)48-35(23(3)4)49-41(55)57-6/h11-16,19-23,32-35H,7-10,17-18H2,1-6H3,(H,42,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t32-,33-,34-,35-/m0/s1
InChIKeyLHVWKQKTRWWRCS-BBACVFHCSA-N
XLogP6.40
TPSA199.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.92
LogP ≤ 56.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate with MolForge

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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]quinolin-2-yl]-1H-benzimidazol-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]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate (CID 155548397) is methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-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]quinolin-2-yl]-1H-benzimidazol-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]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]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)ccc4n3)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]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate?
The InChIKey is LHVWKQKTRWWRCS-BBACVFHCSA-N. The full InChI is InChI=1S/C41H50N10O6/c1-22(2)34(47-40(54)56-5)38(52)50-17-7-9-32(50)36-42-21-31(46-36)25-12-15-27-24(19-25)11-14-28(43-27)26-13-16-29-30(20-26)45-37(44-29)33-10-8-18-51(33)39(53)48-35(23(3)4)49-41(55)57-6/h11-16,19-23,32-35H,7-10,17-18H2,1-6H3,(H,42,46)(H,44,45)(H,47,54)(H,48,53)(H,49,55)/t32-,33-,34-,35-/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]quinolin-2-yl]-1H-benzimidazol-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]quinolin-2-yl]-1H-benzimidazol-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]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate is sourced from PubChem (CID 155548397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).