methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H51N9O7 — CID 57411622

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(Nc2ccccc2C(=O)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C
InChIInChI=1S/C41H51N9O7/c1-23(2)33(47-40(54)56-5)38(52)49-19-9-13-30(49)36-42-21-29(45-36)25-15-17-26(18-16-25)35(51)27-11-7-8-12-28(27)44-32-22-43-37(46-32)31-14-10-20-50(31)39(53)34(24(3)4)48-41(55)57-6/h7-8,11-12,15-18,21-24,30-31,33-34,44H,9-10,13-14,19-20H2,1-6H3,(H,42,45)(H,43,46)(H,47,54)(H,48,55)/t30-,31-,33-,34-/m0/s1
InChIKeyRMHVSHFUZWOLKS-MKJGCKHTSA-N
MW781.92 g/mol
LogP5.86
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57411622) has the molecular formula C41H51N9O7 and a molecular weight of 781.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57411622
Molecular FormulaC41H51N9O7
Molecular Weight781.92 g/mol
Exact Mass781.39
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(Nc2ccccc2C(=O)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C
InChIInChI=1S/C41H51N9O7/c1-23(2)33(47-40(54)56-5)38(52)49-19-9-13-30(49)36-42-21-29(45-36)25-15-17-26(18-16-25)35(51)27-11-7-8-12-28(27)44-32-22-43-37(46-32)31-14-10-20-50(31)39(53)34(24(3)4)48-41(55)57-6/h7-8,11-12,15-18,21-24,30-31,33-34,44H,9-10,13-14,19-20H2,1-6H3,(H,42,45)(H,43,46)(H,47,54)(H,48,55)/t30-,31-,33-,34-/m0/s1
InChIKeyRMHVSHFUZWOLKS-MKJGCKHTSA-N
XLogP5.86
TPSA203.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.92
LogP ≤ 55.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57411622) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(Nc2ccccc2C(=O)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RMHVSHFUZWOLKS-MKJGCKHTSA-N. The full InChI is InChI=1S/C41H51N9O7/c1-23(2)33(47-40(54)56-5)38(52)49-19-9-13-30(49)36-42-21-29(45-36)25-15-17-26(18-16-25)35(51)27-11-7-8-12-28(27)44-32-22-43-37(46-32)31-14-10-20-50(31)39(53)34(24(3)4)48-41(55)57-6/h7-8,11-12,15-18,21-24,30-31,33-34,44H,9-10,13-14,19-20H2,1-6H3,(H,42,45)(H,43,46)(H,47,54)(H,48,55)/t30-,31-,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 781.92 g/mol, XLogP of 5.86, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]benzoyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57411622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).