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

C42H48N6O7 — CID 59610679

IUPACtert-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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)C4c5ccccc5CN4C(=O)OC(C)(C)C)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C42H48N6O7/c1-25(2)35(46-40(52)54-6)39(51)47-21-9-12-33(47)37-43-22-32(45-37)28-17-13-26(14-18-28)27-15-19-29(20-16-27)34(49)23-44-38(50)36-31-11-8-7-10-30(31)24-48(36)41(53)55-42(3,4)5/h7-8,10-11,13-20,22,25,33,35-36H,9,12,21,23-24H2,1-6H3,(H,43,45)(H,44,50)(H,46,52)/t33-,35-,36?/m0/s1
InChIKeySQZUSTJVDNHGRN-KHOVPCMASA-N
MW748.88 g/mol
LogP6.58
Rot. Bonds10

About 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

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 (PubChem CID 59610679) has the molecular formula C42H48N6O7 and a molecular weight of 748.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59610679
Molecular FormulaC42H48N6O7
Molecular Weight748.88 g/mol
Exact Mass748.36
IUPAC Nametert-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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)C4c5ccccc5CN4C(=O)OC(C)(C)C)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C42H48N6O7/c1-25(2)35(46-40(52)54-6)39(51)47-21-9-12-33(47)37-43-22-32(45-37)28-17-13-26(14-18-28)27-15-19-29(20-16-27)34(49)23-44-38(50)36-31-11-8-7-10-30(31)24-48(36)41(53)55-42(3,4)5/h7-8,10-11,13-20,22,25,33,35-36H,9,12,21,23-24H2,1-6H3,(H,43,45)(H,44,50)(H,46,52)/t33-,35-,36?/m0/s1
InChIKeySQZUSTJVDNHGRN-KHOVPCMASA-N
XLogP6.58
TPSA163.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56961488
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-[(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
tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 86708730
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
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
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 122504778
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140664405

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)C4c5ccccc5CN4C(=O)OC(C)(C)C)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of 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?
The InChIKey is SQZUSTJVDNHGRN-KHOVPCMASA-N. The full InChI is InChI=1S/C42H48N6O7/c1-25(2)35(46-40(52)54-6)39(51)47-21-9-12-33(47)37-43-22-32(45-37)28-17-13-26(14-18-28)27-15-19-29(20-16-27)34(49)23-44-38(50)36-31-11-8-7-10-30(31)24-48(36)41(53)55-42(3,4)5/h7-8,10-11,13-20,22,25,33,35-36H,9,12,21,23-24H2,1-6H3,(H,43,45)(H,44,50)(H,46,52)/t33-,35-,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 748.88 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59610679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).