tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate

C26H38N4O3 — CID 57133693

IUPACtert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate
SMILESCC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](c2cnc[nH]2)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C26H38N4O3/c1-17(2)12-21(29-18(3)31)24-20(22-14-27-16-28-22)13-23(25(32)33-26(4,5)6)30(24)15-19-10-8-7-9-11-19/h7-11,14,16-17,20-21,23-24H,12-13,15H2,1-6H3,(H,27,28)(H,29,31)/t20-,21-,23?,24+/m0/s1
InChIKeyFAGVBFKUQUUFED-AOEXYIQGSA-N
MW454.62 g/mol
LogP4.03
Rot. Bonds8

About tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate

tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate (PubChem CID 57133693) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate
PubChem CID57133693
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Nametert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate
SMILESCC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](c2cnc[nH]2)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C26H38N4O3/c1-17(2)12-21(29-18(3)31)24-20(22-14-27-16-28-22)13-23(25(32)33-26(4,5)6)30(24)15-19-10-8-7-9-11-19/h7-11,14,16-17,20-21,23-24H,12-13,15H2,1-6H3,(H,27,28)(H,29,31)/t20-,21-,23?,24+/m0/s1
InChIKeyFAGVBFKUQUUFED-AOEXYIQGSA-N
XLogP4.03
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-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 (5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate
CID 70161381
tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate
CID 90975267
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
CID 57170667
tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate
CID 57019020
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylic acid
CID 5329291
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate
CID 57218901
tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate
CID 12042087
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23384403

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate (CID 57133693) is tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate is CC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](c2cnc[nH]2)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate?
The InChIKey is FAGVBFKUQUUFED-AOEXYIQGSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-17(2)12-21(29-18(3)31)24-20(22-14-27-16-28-22)13-23(25(32)33-26(4,5)6)30(24)15-19-10-8-7-9-11-19/h7-11,14,16-17,20-21,23-24H,12-13,15H2,1-6H3,(H,27,28)(H,29,31)/t20-,21-,23?,24+/m0/s1.
What are the key properties of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate?
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate has a molecular weight of 454.62 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 57133693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).