methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H52N8O6 — CID 123629843

IUPACmethyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCCCN(Cc1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2)[nH]1)C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C47H52N8O6/c1-6-22-54(44(56)41(29(2)3)52-46(58)60-4)28-40-48-26-37(50-40)31-16-14-30(15-17-31)33-18-19-35-25-36(21-20-34(35)24-33)38-27-49-43(51-38)39-13-10-23-55(39)45(57)42(53-47(59)61-5)32-11-8-7-9-12-32/h7-9,11-12,14-21,24-27,29,39,41-42H,6,10,13,22-23,28H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)
InChIKeyQQYMKRJRCZSDMO-UHFFFAOYSA-N
MW824.98 g/mol
LogP8.17
Rot. Bonds14

About methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123629843) has the molecular formula C47H52N8O6 and a molecular weight of 824.98 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID123629843
Molecular FormulaC47H52N8O6
Molecular Weight824.98 g/mol
Exact Mass824.40
IUPAC Namemethyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCCCN(Cc1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2)[nH]1)C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C47H52N8O6/c1-6-22-54(44(56)41(29(2)3)52-46(58)60-4)28-40-48-26-37(50-40)31-16-14-30(15-17-31)33-18-19-35-25-36(21-20-34(35)24-33)38-27-49-43(51-38)39-13-10-23-55(39)45(57)42(53-47(59)61-5)32-11-8-7-9-12-32/h7-9,11-12,14-21,24-27,29,39,41-42H,6,10,13,22-23,28H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)
InChIKeyQQYMKRJRCZSDMO-UHFFFAOYSA-N
XLogP8.17
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 58.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

[1-[2-[5-[6-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 152745044
[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 152745037
methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate
CID 134422501
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118569549
methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 126647097
methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S,3R)-3-(1-fluoroethoxy)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118569344
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 126543028
methyl N-[(1R)-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]-1-(4-methylphenyl)-2-oxoethyl]carbamate
CID 58316414
methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 123244722
methyl N-[(1R)-2-[(2S,4S)-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]-4-(methylideneamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 146518484
methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77335637
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682539

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123629843) is methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2)[nH]1)C(=O)C(NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is QQYMKRJRCZSDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N8O6/c1-6-22-54(44(56)41(29(2)3)52-46(58)60-4)28-40-48-26-37(50-40)31-16-14-30(15-17-31)33-18-19-35-25-36(21-20-34(35)24-33)38-27-49-43(51-38)39-13-10-23-55(39)45(57)42(53-47(59)61-5)32-11-8-7-9-12-32/h7-9,11-12,14-21,24-27,29,39,41-42H,6,10,13,22-23,28H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59).
What are the key properties of methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 824.98 g/mol, XLogP of 8.17, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123629843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).