ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate

C38H46N4O10 — CID 154695969

IUPACditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C38H46N4O10/c1-37(2,3)51-34(44)39-21-22-40(36(46)52-38(4,5)6)30(24-39)25-41(35(45)50-31-19-17-29(18-20-31)42(47)48)32(23-27-13-9-7-10-14-27)33(43)49-26-28-15-11-8-12-16-28/h7-20,30,32H,21-26H2,1-6H3/t30?,32-/m1/s1
InChIKeyZQFCYIRMUHHHOY-BDJZEIKTSA-N
MW718.80 g/mol
LogP6.61
Rot. Bonds10

About ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate

ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate (PubChem CID 154695969) has the molecular formula C38H46N4O10 and a molecular weight of 718.80 g/mol. Its IUPAC name is ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate
PubChem CID154695969
Molecular FormulaC38H46N4O10
Molecular Weight718.80 g/mol
Exact Mass718.32
IUPAC Nameditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C38H46N4O10/c1-37(2,3)51-34(44)39-21-22-40(36(46)52-38(4,5)6)30(24-39)25-41(35(45)50-31-19-17-29(18-20-31)42(47)48)32(23-27-13-9-7-10-14-27)33(43)49-26-28-15-11-8-12-16-28/h7-20,30,32H,21-26H2,1-6H3/t30?,32-/m1/s1
InChIKeyZQFCYIRMUHHHOY-BDJZEIKTSA-N
XLogP6.61
TPSA158.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate 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

ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate
CID 154695975
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
(4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 95048951
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70972533
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]piperazine-1,4-dicarboxylate
CID 91129317

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate (CID 154695969) is ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)C1.
What is the InChIKey of ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate?
The InChIKey is ZQFCYIRMUHHHOY-BDJZEIKTSA-N. The full InChI is InChI=1S/C38H46N4O10/c1-37(2,3)51-34(44)39-21-22-40(36(46)52-38(4,5)6)30(24-39)25-41(35(45)50-31-19-17-29(18-20-31)42(47)48)32(23-27-13-9-7-10-14-27)33(43)49-26-28-15-11-8-12-16-28/h7-20,30,32H,21-26H2,1-6H3/t30?,32-/m1/s1.
What are the key properties of ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate?
ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 718.80 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[(4-nitrophenoxy)carbonyl-[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 154695969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).