tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate

C28H46N2O4 — CID 90975267

IUPACtert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate
SMILESCCC(CC)CC(NC(C)=O)[C@H]1[C@H]([C@@H](O)CC)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C28H46N2O4/c1-8-20(9-2)16-23(29-19(4)31)26-22(25(32)10-3)17-24(27(33)34-28(5,6)7)30(26)18-21-14-12-11-13-15-21/h11-15,20,22-26,32H,8-10,16-18H2,1-7H3,(H,29,31)/t22-,23?,24+,25-,26+/m0/s1
InChIKeyDGBCTLLLUAAZIC-MMBLVWGISA-N
MW474.69 g/mol
LogP4.69
Rot. Bonds11

About tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate

tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate (PubChem CID 90975267) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate
PubChem CID90975267
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
IUPAC Nametert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate
SMILESCCC(CC)CC(NC(C)=O)[C@H]1[C@H]([C@@H](O)CC)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C28H46N2O4/c1-8-20(9-2)16-23(29-19(4)31)26-22(25(32)10-3)17-24(27(33)34-28(5,6)7)30(26)18-21-14-12-11-13-15-21/h11-15,20,22-26,32H,8-10,16-18H2,1-7H3,(H,29,31)/t22-,23?,24+,25-,26+/m0/s1
InChIKeyDGBCTLLLUAAZIC-MMBLVWGISA-N
XLogP4.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23384403
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate
CID 57133693
tert-butyl (5R)-5-[(1S)-1-acetamido-3-methylbutyl]-1-benzyl-4-(1H-imidazol-5-yl)pyrrolidine-2-carboxylate
CID 70161381
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate
CID 57218901
tert-butyl 5-[2-(aminomethyl)butyl]-1-benzyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate
CID 70161832
1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 70008711
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate (CID 90975267) is tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate is CCC(CC)CC(NC(C)=O)[C@H]1[C@H]([C@@H](O)CC)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate?
The InChIKey is DGBCTLLLUAAZIC-MMBLVWGISA-N. The full InChI is InChI=1S/C28H46N2O4/c1-8-20(9-2)16-23(29-19(4)31)26-22(25(32)10-3)17-24(27(33)34-28(5,6)7)30(26)18-21-14-12-11-13-15-21/h11-15,20,22-26,32H,8-10,16-18H2,1-7H3,(H,29,31)/t22-,23?,24+,25-,26+/m0/s1.
What are the key properties of tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate?
tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate has a molecular weight of 474.69 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90975267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).