methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate

C43H44N8O6S — CID 54759600

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccsc6)[nH]5)cc4)ccc3c2)[nH]1
InChIInChI=1S/C43H44N8O6S/c1-25(46-42(54)56-2)40(52)50-17-4-6-35(50)38-45-23-34(48-38)31-15-14-29-20-28(12-13-30(29)21-31)26-8-10-27(11-9-26)33-22-44-39(47-33)36-7-5-18-51(36)41(53)37(49-43(55)57-3)32-16-19-58-24-32/h8-16,19-25,35-37H,4-7,17-18H2,1-3H3,(H,44,47)(H,45,48)(H,46,54)(H,49,55)/t25-,35-,36-,37+/m0/s1
InChIKeySKQMWHMMASNAHG-DABRZDSYSA-N
MW800.94 g/mol
LogP7.52
Rot. Bonds10

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate (PubChem CID 54759600) has the molecular formula C43H44N8O6S and a molecular weight of 800.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate
PubChem CID54759600
Molecular FormulaC43H44N8O6S
Molecular Weight800.94 g/mol
Exact Mass800.31
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccsc6)[nH]5)cc4)ccc3c2)[nH]1
InChIInChI=1S/C43H44N8O6S/c1-25(46-42(54)56-2)40(52)50-17-4-6-35(50)38-45-23-34(48-38)31-15-14-29-20-28(12-13-30(29)21-31)26-8-10-27(11-9-26)33-22-44-39(47-33)36-7-5-18-51(36)41(53)37(49-43(55)57-3)32-16-19-58-24-32/h8-16,19-25,35-37H,4-7,17-18H2,1-3H3,(H,44,47)(H,45,48)(H,46,54)(H,49,55)/t25-,35-,36-,37+/m0/s1
InChIKeySKQMWHMMASNAHG-DABRZDSYSA-N
XLogP7.52
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.94
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate (CID 54759600) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccsc6)[nH]5)cc4)ccc3c2)[nH]1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate?
The InChIKey is SKQMWHMMASNAHG-DABRZDSYSA-N. The full InChI is InChI=1S/C43H44N8O6S/c1-25(46-42(54)56-2)40(52)50-17-4-6-35(50)38-45-23-34(48-38)31-15-14-29-20-28(12-13-30(29)21-31)26-8-10-27(11-9-26)33-22-44-39(47-33)36-7-5-18-51(36)41(53)37(49-43(55)57-3)32-16-19-58-24-32/h8-16,19-25,35-37H,4-7,17-18H2,1-3H3,(H,44,47)(H,45,48)(H,46,54)(H,49,55)/t25-,35-,36-,37+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate has a molecular weight of 800.94 g/mol, XLogP of 7.52, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate is sourced from PubChem (CID 54759600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).