methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H49N9O7 — CID 67949533

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4n3)cc2)[nH]1)C(C)C
InChIInChI=1S/C46H49N9O7/c1-26(2)39(52-45(59)61-3)43(57)55-25-32(56)22-38(55)42-48-23-35(50-42)28-14-12-27(13-15-28)33-18-16-30-21-31(17-19-34(30)49-33)36-24-47-41(51-36)37-11-8-20-54(37)44(58)40(53-46(60)62-4)29-9-6-5-7-10-29/h5-7,9-10,12-19,21,23-24,26,32,37-40,56H,8,11,20,22,25H2,1-4H3,(H,47,51)(H,48,50)(H,52,59)(H,53,60)/t32-,37+,38+,39+,40-/m1/s1
InChIKeyFBOPAAPGHCWMPS-NTPJUWNLSA-N
MW839.95 g/mol
LogP6.46
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67949533) has the molecular formula C46H49N9O7 and a molecular weight of 839.95 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID67949533
Molecular FormulaC46H49N9O7
Molecular Weight839.95 g/mol
Exact Mass839.38
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4n3)cc2)[nH]1)C(C)C
InChIInChI=1S/C46H49N9O7/c1-26(2)39(52-45(59)61-3)43(57)55-25-32(56)22-38(55)42-48-23-35(50-42)28-14-12-27(13-15-28)33-18-16-30-21-31(17-19-34(30)49-33)36-24-47-41(51-36)37-11-8-20-54(37)44(58)40(53-46(60)62-4)29-9-6-5-7-10-29/h5-7,9-10,12-19,21,23-24,26,32,37-40,56H,8,11,20,22,25H2,1-4H3,(H,47,51)(H,48,50)(H,52,59)(H,53,60)/t32-,37+,38+,39+,40-/m1/s1
InChIKeyFBOPAAPGHCWMPS-NTPJUWNLSA-N
XLogP6.46
TPSA207.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 56.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67949533) is methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4n3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is FBOPAAPGHCWMPS-NTPJUWNLSA-N. The full InChI is InChI=1S/C46H49N9O7/c1-26(2)39(52-45(59)61-3)43(57)55-25-32(56)22-38(55)42-48-23-35(50-42)28-14-12-27(13-15-28)33-18-16-30-21-31(17-19-34(30)49-33)36-24-47-41(51-36)37-11-8-20-54(37)44(58)40(53-46(60)62-4)29-9-6-5-7-10-29/h5-7,9-10,12-19,21,23-24,26,32,37-40,56H,8,11,20,22,25H2,1-4H3,(H,47,51)(H,48,50)(H,52,59)(H,53,60)/t32-,37+,38+,39+,40-/m1/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 839.95 g/mol, XLogP of 6.46, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67949533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).