benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

C42H40N8O5S — CID 134422180

IUPACbenzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CSC(c6ccncc6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C42H40N8O5S/c1-54-41(52)46-24-37(51)49-21-5-8-35(49)38-44-22-33(47-38)30-13-9-28(10-14-30)29-11-15-31(16-12-29)34-23-45-39(48-34)36-26-56-40(32-17-19-43-20-18-32)50(36)42(53)55-25-27-6-3-2-4-7-27/h2-4,6-7,9-20,22-23,35-36,40H,5,8,21,24-26H2,1H3,(H,44,47)(H,45,48)(H,46,52)/t35-,36?,40?/m0/s1
InChIKeyLKKYSJSBUWLDHB-VEOQJSQPSA-N
MW768.90 g/mol
LogP7.67
Rot. Bonds10

About benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (PubChem CID 134422180) has the molecular formula C42H40N8O5S and a molecular weight of 768.90 g/mol. Its IUPAC name is benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
PubChem CID134422180
Molecular FormulaC42H40N8O5S
Molecular Weight768.90 g/mol
Exact Mass768.28
IUPAC Namebenzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CSC(c6ccncc6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C42H40N8O5S/c1-54-41(52)46-24-37(51)49-21-5-8-35(49)38-44-22-33(47-38)30-13-9-28(10-14-30)29-11-15-31(16-12-29)34-23-45-39(48-34)36-26-56-40(32-17-19-43-20-18-32)50(36)42(53)55-25-27-6-3-2-4-7-27/h2-4,6-7,9-20,22-23,35-36,40H,5,8,21,24-26H2,1H3,(H,44,47)(H,45,48)(H,46,52)/t35-,36?,40?/m0/s1
InChIKeyLKKYSJSBUWLDHB-VEOQJSQPSA-N
XLogP7.67
TPSA158.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.90
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 70812965
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-[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-[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
[2-[2-[5-[4-[4-[2-(1-butanoylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 145196171
benzyl (2S)-2-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681665
benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 73013224
1-methyl-3-[2-oxo-2-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]ethyl]urea
CID 119037018
methyl N-[2-[(2S)-2-[5-[3-(2-fluorophenyl)-4-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 145269727
methyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 67992932
methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 67682506
methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 67463553

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (CID 134422180) is benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CSC(c6ccncc6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The InChIKey is LKKYSJSBUWLDHB-VEOQJSQPSA-N. The full InChI is InChI=1S/C42H40N8O5S/c1-54-41(52)46-24-37(51)49-21-5-8-35(49)38-44-22-33(47-38)30-13-9-28(10-14-30)29-11-15-31(16-12-29)34-23-45-39(48-34)36-26-56-40(32-17-19-43-20-18-32)50(36)42(53)55-25-27-6-3-2-4-7-27/h2-4,6-7,9-20,22-23,35-36,40H,5,8,21,24-26H2,1H3,(H,44,47)(H,45,48)(H,46,52)/t35-,36?,40?/m0/s1.
What are the key properties of benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate has a molecular weight of 768.90 g/mol, XLogP of 7.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 134422180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).