methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H66N8O7 — CID 76555297

IUPACmethyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)NC1CCN(c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2-c2ccc(C(C)(C)C)cc2)CC1)C(C)C
InChIInChI=1S/C47H66N8O7/c1-28(2)39(51-45(59)61-8)43(57)54-22-10-12-37(54)41-48-27-35(50-41)31-16-19-36(34(26-31)30-14-17-32(18-15-30)47(5,6)7)53-24-20-33(21-25-53)49-42(56)38-13-11-23-55(38)44(58)40(29(3)4)52-46(60)62-9/h14-19,26-29,33,37-40H,10-13,20-25H2,1-9H3,(H,48,50)(H,49,56)(H,51,59)(H,52,60)
InChIKeyQJWJRDQIVUQVDH-UHFFFAOYSA-N
MW855.09 g/mol
LogP6.54
Rot. Bonds12

About methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76555297) has the molecular formula C47H66N8O7 and a molecular weight of 855.09 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID76555297
Molecular FormulaC47H66N8O7
Molecular Weight855.09 g/mol
Exact Mass854.51
IUPAC Namemethyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)NC1CCN(c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2-c2ccc(C(C)(C)C)cc2)CC1)C(C)C
InChIInChI=1S/C47H66N8O7/c1-28(2)39(51-45(59)61-8)43(57)54-22-10-12-37(54)41-48-27-35(50-41)31-16-19-36(34(26-31)30-14-17-32(18-15-30)47(5,6)7)53-24-20-33(21-25-53)49-42(56)38-13-11-23-55(38)44(58)40(29(3)4)52-46(60)62-9/h14-19,26-29,33,37-40H,10-13,20-25H2,1-9H3,(H,48,50)(H,49,56)(H,51,59)(H,52,60)
InChIKeyQJWJRDQIVUQVDH-UHFFFAOYSA-N
XLogP6.54
TPSA178.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.09
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Daclatasvir
CID 25154714
Ravidasvir
CID 52918888
Daclatasvir Dihydrochloride
CID 25154713
RC-3095
CID 11948463
methyl N-[(1S)-1-[(2S)-2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46892884
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46893797
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenazin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46909538
methyl N-[(1S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-9-oxo-acridin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46932232
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46937954
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46938006
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49765036
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 49772296

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76555297) is methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)NC1CCN(c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2-c2ccc(C(C)(C)C)cc2)CC1)C(C)C.
What is the InChIKey of methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QJWJRDQIVUQVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N8O7/c1-28(2)39(51-45(59)61-8)43(57)54-22-10-12-37(54)41-48-27-35(50-41)31-16-19-36(34(26-31)30-14-17-32(18-15-30)47(5,6)7)53-24-20-33(21-25-53)49-42(56)38-13-11-23-55(38)44(58)40(29(3)4)52-46(60)62-9/h14-19,26-29,33,37-40H,10-13,20-25H2,1-9H3,(H,48,50)(H,49,56)(H,51,59)(H,52,60).
What are the key properties of methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 855.09 g/mol, XLogP of 6.54, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[5-[3-(4-tert-butylphenyl)-4-[4-[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76555297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).