tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate

C36H51N5O6 — CID 70173025

IUPACtert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1C[C@H](C(=O)N2CCN(Cc3ccccc3)C[C@H]2CCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H51N5O6/c1-35(2,3)46-33(44)37-22-31(42)38-28-21-30(41(24-28)34(45)47-36(4,5)6)32(43)40-20-19-39(23-27-15-11-8-12-16-27)25-29(40)18-17-26-13-9-7-10-14-26/h7-16,28-30H,17-25H2,1-6H3,(H,37,44)(H,38,42)/t28?,29-,30-/m1/s1
InChIKeyVEHOBZQOLKXQSJ-GVKMRLRKSA-N
MW649.83 g/mol
LogP4.35
Rot. Bonds9

About tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 70173025) has the molecular formula C36H51N5O6 and a molecular weight of 649.83 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID70173025
Molecular FormulaC36H51N5O6
Molecular Weight649.83 g/mol
Exact Mass649.38
IUPAC Nametert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1C[C@H](C(=O)N2CCN(Cc3ccccc3)C[C@H]2CCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H51N5O6/c1-35(2,3)46-33(44)37-22-31(42)38-28-21-30(41(24-28)34(45)47-36(4,5)6)32(43)40-20-19-39(23-27-15-11-8-12-16-27)25-29(40)18-17-26-13-9-7-10-14-26/h7-16,28-30H,17-25H2,1-6H3,(H,37,44)(H,38,42)/t28?,29-,30-/m1/s1
InChIKeyVEHOBZQOLKXQSJ-GVKMRLRKSA-N
XLogP4.35
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.83
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70175600
tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 57008405
tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70174801
tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 59895214
tert-butyl (2R,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341554
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
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CID 174583000
tert-butyl (2S)-4-benzyl-2-(2-methoxyethyl)piperazine-1-carboxylate;piperazine
CID 67752790
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
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CID 97170435

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate (CID 70173025) is tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCC(=O)NC1C[C@H](C(=O)N2CCN(Cc3ccccc3)C[C@H]2CCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VEHOBZQOLKXQSJ-GVKMRLRKSA-N. The full InChI is InChI=1S/C36H51N5O6/c1-35(2,3)46-33(44)37-22-31(42)38-28-21-30(41(24-28)34(45)47-36(4,5)6)32(43)40-20-19-39(23-27-15-11-8-12-16-27)25-29(40)18-17-26-13-9-7-10-14-26/h7-16,28-30H,17-25H2,1-6H3,(H,37,44)(H,38,42)/t28?,29-,30-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 649.83 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70173025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).