methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C34H36Cl2N8O6 — CID 129022368

IUPACmethyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCCC1c1nc(-c2ccc(-c3ccc(-c4nc(C5CCCN5C(=O)CNC(=O)OC)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1
InChIInChI=1S/C34H36Cl2N8O6/c1-49-33(47)37-17-25(45)43-15-3-5-23(43)31-39-27(29(35)41-31)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-30(36)42-32(40-28)24-6-4-16-44(24)26(46)18-38-34(48)50-2/h7-14,23-24H,3-6,15-18H2,1-2H3,(H,37,47)(H,38,48)(H,39,41)(H,40,42)
InChIKeyVKWSWSJAZMJUHG-UHFFFAOYSA-N
MW723.62 g/mol
LogP5.48
Rot. Bonds9

About methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 129022368) has the molecular formula C34H36Cl2N8O6 and a molecular weight of 723.62 g/mol. Its IUPAC name is methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID129022368
Molecular FormulaC34H36Cl2N8O6
Molecular Weight723.62 g/mol
Exact Mass722.21
IUPAC Namemethyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCCC1c1nc(-c2ccc(-c3ccc(-c4nc(C5CCCN5C(=O)CNC(=O)OC)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1
InChIInChI=1S/C34H36Cl2N8O6/c1-49-33(47)37-17-25(45)43-15-3-5-23(43)31-39-27(29(35)41-31)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-30(36)42-32(40-28)24-6-4-16-44(24)26(46)18-38-34(48)50-2/h7-14,23-24H,3-6,15-18H2,1-2H3,(H,37,47)(H,38,48)(H,39,41)(H,40,42)
InChIKeyVKWSWSJAZMJUHG-UHFFFAOYSA-N
XLogP5.48
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.62
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53251325
methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate
CID 129022411
methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 139299193
methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 134270190
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
CID 140594586
methyl N-[2-[(2S)-2-[5-[4-[4-[2-(1,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 145150457
methyl N-[1-[(2S)-2-[5-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139299620
methyl N-[2-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 144971063
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58519258
tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 123823421
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70879602
methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123171081

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 129022368) is methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCCC1c1nc(-c2ccc(-c3ccc(-c4nc(C5CCCN5C(=O)CNC(=O)OC)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1.
What is the InChIKey of methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is VKWSWSJAZMJUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N8O6/c1-49-33(47)37-17-25(45)43-15-3-5-23(43)31-39-27(29(35)41-31)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-30(36)42-32(40-28)24-6-4-16-44(24)26(46)18-38-34(48)50-2/h7-14,23-24H,3-6,15-18H2,1-2H3,(H,37,47)(H,38,48)(H,39,41)(H,40,42).
What are the key properties of methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 723.62 g/mol, XLogP of 5.48, 9 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-chloro-4-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 129022368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).