methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C45H63N9O6 — CID 58449629

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C23CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCOCC6)C(C)C)[nH]5)cc4)(CC2)CC3)[nH]1)C(C)C
InChIInChI=1S/C45H63N9O6/c1-28(2)36(50-42(57)52-22-24-60-25-23-52)40(55)53-20-6-8-33(53)38-46-26-32(48-38)30-10-12-31(13-11-30)44-14-17-45(18-15-44,19-16-44)35-27-47-39(49-35)34-9-7-21-54(34)41(56)37(29(3)4)51-43(58)59-5/h10-13,26-29,33-34,36-37H,6-9,14-25H2,1-5H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t33-,34-,36-,37-,44?,45?/m0/s1
InChIKeyRXVZYBSQQRWUOU-CPPMJBTHSA-N
MW826.06 g/mol
LogP6.12
Rot. Bonds11

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58449629) has the molecular formula C45H63N9O6 and a molecular weight of 826.06 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID58449629
Molecular FormulaC45H63N9O6
Molecular Weight826.06 g/mol
Exact Mass825.49
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C23CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCOCC6)C(C)C)[nH]5)cc4)(CC2)CC3)[nH]1)C(C)C
InChIInChI=1S/C45H63N9O6/c1-28(2)36(50-42(57)52-22-24-60-25-23-52)40(55)53-20-6-8-33(53)38-46-26-32(48-38)30-10-12-31(13-11-30)44-14-17-45(18-15-44,19-16-44)35-27-47-39(49-35)34-9-7-21-54(34)41(56)37(29(3)4)51-43(58)59-5/h10-13,26-29,33-34,36-37H,6-9,14-25H2,1-5H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t33-,34-,36-,37-,44?,45?/m0/s1
InChIKeyRXVZYBSQQRWUOU-CPPMJBTHSA-N
XLogP6.12
TPSA177.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.06
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58449629) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C23CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)N6CCOCC6)C(C)C)[nH]5)cc4)(CC2)CC3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is RXVZYBSQQRWUOU-CPPMJBTHSA-N. The full InChI is InChI=1S/C45H63N9O6/c1-28(2)36(50-42(57)52-22-24-60-25-23-52)40(55)53-20-6-8-33(53)38-46-26-32(48-38)30-10-12-31(13-11-30)44-14-17-45(18-15-44,19-16-44)35-27-47-39(49-35)34-9-7-21-54(34)41(56)37(29(3)4)51-43(58)59-5/h10-13,26-29,33-34,36-37H,6-9,14-25H2,1-5H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t33-,34-,36-,37-,44?,45?/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 826.06 g/mol, XLogP of 6.12, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58449629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).