tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate

C39H44BrN3O3 — CID 70327903

IUPACtert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1C[C@H](Cc1cccc(Br)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H44BrN3O3/c1-39(2,3)46-38(45)43-23-22-41(27-30-14-7-4-8-15-30)37(44)36(43)26-35(25-33-20-13-21-34(40)24-33)42(28-31-16-9-5-10-17-31)29-32-18-11-6-12-19-32/h4-21,24,35-36H,22-23,25-29H2,1-3H3/t35-,36-/m0/s1
InChIKeyUVEQBMJTWLWNFJ-ZPGRZCPFSA-N
MW682.70 g/mol
LogP8.10
Rot. Bonds11

About tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate (PubChem CID 70327903) has the molecular formula C39H44BrN3O3 and a molecular weight of 682.70 g/mol. Its IUPAC name is tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
PubChem CID70327903
Molecular FormulaC39H44BrN3O3
Molecular Weight682.70 g/mol
Exact Mass681.26
IUPAC Nametert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1C[C@H](Cc1cccc(Br)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H44BrN3O3/c1-39(2,3)46-38(45)43-23-22-41(27-30-14-7-4-8-15-30)37(44)36(43)26-35(25-33-20-13-21-34(40)24-33)42(28-31-16-9-5-10-17-31)29-32-18-11-6-12-19-32/h4-21,24,35-36H,22-23,25-29H2,1-3H3/t35-,36-/m0/s1
InChIKeyUVEQBMJTWLWNFJ-ZPGRZCPFSA-N
XLogP8.10
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-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)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 143002708
tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
CID 173297024
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 58096284
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 70327646
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;molecular hydrogen
CID 162110692
2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 110284156
tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;tert-butyl 4-benzyl-3-oxopiperazine-1-carboxylate;(2R)-2-(dibenzylamino)-3-(3-fluoro-5-prop-2-enoxyphenyl)propan-1-ol
CID 158606925
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70316514
tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 158582333

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate (CID 70327903) is tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1C[C@H](Cc1cccc(Br)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is UVEQBMJTWLWNFJ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C39H44BrN3O3/c1-39(2,3)46-38(45)43-23-22-41(27-30-14-7-4-8-15-30)37(44)36(43)26-35(25-33-20-13-21-34(40)24-33)42(28-31-16-9-5-10-17-31)29-32-18-11-6-12-19-32/h4-21,24,35-36H,22-23,25-29H2,1-3H3/t35-,36-/m0/s1.
What are the key properties of tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate?
tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 682.70 g/mol, XLogP of 8.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 70327903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).