tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C44H52N6O5 — CID 59610949

IUPACtert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(=O)NC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(C6=CN=C([C@@H]7CCCN7C(=O)OC(C)(C)C)C6)ccc5c4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C44H52N6O5/c1-27(51)45-23-28-19-39(50(26-28)42(53)55-44(5,6)7)40-47-25-37(48-40)30-12-10-29(11-13-30)31-14-15-33-21-34(17-16-32(33)20-31)35-22-36(46-24-35)38-9-8-18-49(38)41(52)54-43(2,3)4/h10-17,20-21,24-25,28,38-39H,8-9,18-19,22-23,26H2,1-7H3,(H,45,51)(H,47,48)/t28-,38+,39+/m1/s1
InChIKeyFQZFFNZZNGYRPF-ANJIZEIWSA-N
MW744.94 g/mol
LogP8.92
Rot. Bonds7

About tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59610949) has the molecular formula C44H52N6O5 and a molecular weight of 744.94 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59610949
Molecular FormulaC44H52N6O5
Molecular Weight744.94 g/mol
Exact Mass744.40
IUPAC Nametert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(=O)NC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(C6=CN=C([C@@H]7CCCN7C(=O)OC(C)(C)C)C6)ccc5c4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C44H52N6O5/c1-27(51)45-23-28-19-39(50(26-28)42(53)55-44(5,6)7)40-47-25-37(48-40)30-12-10-29(11-13-30)31-14-15-33-21-34(17-16-32(33)20-31)35-22-36(46-24-35)38-9-8-18-49(38)41(52)54-43(2,3)4/h10-17,20-21,24-25,28,38-39H,8-9,18-19,22-23,26H2,1-7H3,(H,45,51)(H,47,48)/t28-,38+,39+/m1/s1
InChIKeyFQZFFNZZNGYRPF-ANJIZEIWSA-N
XLogP8.92
TPSA129.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 157352390
tert-butyl (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 159645008
tert-butyl (2S)-2-[4-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 158325219
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 158964113
tert-butyl (2S)-4-methyl-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 86702648
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl (2S)-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate
CID 58498956
methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 147528941
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161397328
tert-butyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 158746999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59610949) is tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(=O)NC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(C6=CN=C([C@@H]7CCCN7C(=O)OC(C)(C)C)C6)ccc5c4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FQZFFNZZNGYRPF-ANJIZEIWSA-N. The full InChI is InChI=1S/C44H52N6O5/c1-27(51)45-23-28-19-39(50(26-28)42(53)55-44(5,6)7)40-47-25-37(48-40)30-12-10-29(11-13-30)31-14-15-33-21-34(17-16-32(33)20-31)35-22-36(46-24-35)38-9-8-18-49(38)41(52)54-43(2,3)4/h10-17,20-21,24-25,28,38-39H,8-9,18-19,22-23,26H2,1-7H3,(H,45,51)(H,47,48)/t28-,38+,39+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 744.94 g/mol, XLogP of 8.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).