methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate

C31H34N2O7 — CID 23365592

IUPACmethyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate
SMILESCCCC(Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)C(=O)Nc1c(C(=O)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C31H34N2O7/c1-6-10-22(28(34)32-27-25(29(35)39-5)13-9-14-26(27)33(37)38)19-20-15-17-21(18-16-20)23-11-7-8-12-24(23)30(36)40-31(2,3)4/h7-9,11-18,22H,6,10,19H2,1-5H3,(H,32,34)
InChIKeyNYCTVCPCSFLZAF-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.60
Rot. Bonds10

About methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate

methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate (PubChem CID 23365592) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate
PubChem CID23365592
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Namemethyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate
SMILESCCCC(Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)C(=O)Nc1c(C(=O)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C31H34N2O7/c1-6-10-22(28(34)32-27-25(29(35)39-5)13-9-14-26(27)33(37)38)19-20-15-17-21(18-16-20)23-11-7-8-12-24(23)30(36)40-31(2,3)4/h7-9,11-18,22H,6,10,19H2,1-5H3,(H,32,34)
InChIKeyNYCTVCPCSFLZAF-UHFFFAOYSA-N
XLogP6.60
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate with MolForge

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Related Compounds

methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 10874596
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 2-(4-pentan-3-ylphenyl)benzoate
CID 57014037
methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
CID 98076714
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144
N-(2-methoxy-3-nitrophenyl)-2-propylpentanamide
CID 24847620
methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate
CID 14879828
3-[4-(2-methoxycarbonylphenoxy)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880648
tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate
CID 57158497
tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
CID 66813812
methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
CID 10408444
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate?
The IUPAC name of methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate (CID 23365592) is methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate is CCCC(Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)C(=O)Nc1c(C(=O)OC)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate?
The InChIKey is NYCTVCPCSFLZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-6-10-22(28(34)32-27-25(29(35)39-5)13-9-14-26(27)33(37)38)19-20-15-17-21(18-16-20)23-11-7-8-12-24(23)30(36)40-31(2,3)4/h7-9,11-18,22H,6,10,19H2,1-5H3,(H,32,34).
What are the key properties of methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate?
methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate has a molecular weight of 546.62 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]pentanoylamino]-3-nitrobenzoate is sourced from PubChem (CID 23365592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).