benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate

C43H48N6O7S2 — CID 76757082

IUPACbenzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)C4CC5(CN4C(=O)OCc4ccccc4)SCCS5)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C43H48N6O7S2/c1-27(2)37(47-41(53)55-3)40(52)48-19-7-10-34(48)38-44-23-33(46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36(50)24-45-39(51)35-22-43(57-20-21-58-43)26-49(35)42(54)56-25-28-8-5-4-6-9-28/h4-6,8-9,11-18,23,27,34-35,37H,7,10,19-22,24-26H2,1-3H3,(H,44,46)(H,45,51)(H,47,53)
InChIKeyYEUXTJTVBZUEJO-UHFFFAOYSA-N
MW825.03 g/mol
LogP6.67
Rot. Bonds12

About benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate

benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate (PubChem CID 76757082) has the molecular formula C43H48N6O7S2 and a molecular weight of 825.03 g/mol. Its IUPAC name is benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
PubChem CID76757082
Molecular FormulaC43H48N6O7S2
Molecular Weight825.03 g/mol
Exact Mass824.30
IUPAC Namebenzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)C4CC5(CN4C(=O)OCc4ccccc4)SCCS5)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C43H48N6O7S2/c1-27(2)37(47-41(53)55-3)40(52)48-19-7-10-34(48)38-44-23-33(46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36(50)24-45-39(51)35-22-43(57-20-21-58-43)26-49(35)42(54)56-25-28-8-5-4-6-9-28/h4-6,8-9,11-18,23,27,34-35,37H,7,10,19-22,24-26H2,1-3H3,(H,44,46)(H,45,51)(H,47,53)
InChIKeyYEUXTJTVBZUEJO-UHFFFAOYSA-N
XLogP6.67
TPSA163.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.03
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate with MolForge

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Related Compounds

benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
CID 58313074
(3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid
CID 67034037
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
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56833159
2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid
CID 156596762
methyl N-[1-[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]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
tert-butyl 1-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 59610679
methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86573170
methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163436385
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
CID 73265470
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(benzylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130400902

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate (CID 76757082) is benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)C4CC5(CN4C(=O)OCc4ccccc4)SCCS5)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
The InChIKey is YEUXTJTVBZUEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N6O7S2/c1-27(2)37(47-41(53)55-3)40(52)48-19-7-10-34(48)38-44-23-33(46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36(50)24-45-39(51)35-22-43(57-20-21-58-43)26-49(35)42(54)56-25-28-8-5-4-6-9-28/h4-6,8-9,11-18,23,27,34-35,37H,7,10,19-22,24-26H2,1-3H3,(H,44,46)(H,45,51)(H,47,53).
What are the key properties of benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate has a molecular weight of 825.03 g/mol, XLogP of 6.67, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 76757082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).