methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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

C45H48N8O6S — CID 59610682

IUPACmethyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccsc1
InChIInChI=1S/C45H48N8O6S/c1-26(2)38(50-44(56)58-3)42(54)52-18-5-7-36(52)41-47-24-35(49-41)32-16-15-30-21-29(13-14-31(30)22-32)27-9-11-28(12-10-27)34-23-46-40(48-34)37-8-6-19-53(37)43(55)39(51-45(57)59-4)33-17-20-60-25-33/h9-17,20-26,36-39H,5-8,18-19H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t36-,37-,38-,39?/m0/s1
InChIKeyHLXXOZZJBGGIMJ-GLHCAIBUSA-N
MW829.00 g/mol
LogP8.15
Rot. Bonds11

About methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 59610682) has the molecular formula C45H48N8O6S and a molecular weight of 829.00 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 CID59610682
Molecular FormulaC45H48N8O6S
Molecular Weight829.00 g/mol
Exact Mass828.34
IUPAC Namemethyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccsc1
InChIInChI=1S/C45H48N8O6S/c1-26(2)38(50-44(56)58-3)42(54)52-18-5-7-36(52)41-47-24-35(49-41)32-16-15-30-21-29(13-14-31(30)22-32)27-9-11-28(12-10-27)34-23-46-40(48-34)37-8-6-19-53(37)43(55)39(51-45(57)59-4)33-17-20-60-25-33/h9-17,20-26,36-39H,5-8,18-19H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t36-,37-,38-,39?/m0/s1
InChIKeyHLXXOZZJBGGIMJ-GLHCAIBUSA-N
XLogP8.15
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.00
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 59610682) is methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccsc1.
What is the InChIKey of methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 HLXXOZZJBGGIMJ-GLHCAIBUSA-N. The full InChI is InChI=1S/C45H48N8O6S/c1-26(2)38(50-44(56)58-3)42(54)52-18-5-7-36(52)41-47-24-35(49-41)32-16-15-30-21-29(13-14-31(30)22-32)27-9-11-28(12-10-27)34-23-46-40(48-34)37-8-6-19-53(37)43(55)39(51-45(57)59-4)33-17-20-60-25-33/h9-17,20-26,36-39H,5-8,18-19H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t36-,37-,38-,39?/m0/s1.
What are the key properties of methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 829.00 g/mol, XLogP of 8.15, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 59610682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).