N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide

C28H33N11O14 — CID 44585320

IUPACN-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide
SMILESO=C(CNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NCCCNCCCNC(=O)CNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C28H33N11O14/c40-23(13-32-25(42)15-34-27(44)17-7-19(36(46)47)11-20(8-17)37(48)49)30-5-1-3-29-4-2-6-31-24(41)14-33-26(43)16-35-28(45)18-9-21(38(50)51)12-22(10-18)39(52)53/h7-12,29H,1-6,13-16H2,(H,30,40)(H,31,41)(H,32,42)(H,33,43)(H,34,44)(H,35,45)
InChIKeyDXLGXPCTGDBKPF-UHFFFAOYSA-N
MW747.63 g/mol
LogP-1.69
Rot. Bonds22

About N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide

N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide (PubChem CID 44585320) has the molecular formula C28H33N11O14 and a molecular weight of 747.63 g/mol. Its IUPAC name is N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide
PubChem CID44585320
Molecular FormulaC28H33N11O14
Molecular Weight747.63 g/mol
Exact Mass747.22
IUPAC NameN-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide
SMILESO=C(CNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NCCCNCCCNC(=O)CNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C28H33N11O14/c40-23(13-32-25(42)15-34-27(44)17-7-19(36(46)47)11-20(8-17)37(48)49)30-5-1-3-29-4-2-6-31-24(41)14-33-26(43)16-35-28(45)18-9-21(38(50)51)12-22(10-18)39(52)53/h7-12,29H,1-6,13-16H2,(H,30,40)(H,31,41)(H,32,42)(H,33,43)(H,34,44)(H,35,45)
InChIKeyDXLGXPCTGDBKPF-UHFFFAOYSA-N
XLogP-1.69
TPSA359.19 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.63
LogP ≤ 5-1.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide with MolForge

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Related Compounds

N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid
CID 44585321
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 46461541
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide
CID 88840720
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide (CID 44585320) is N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide is O=C(CNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NCCCNCCCNC(=O)CNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide?
The InChIKey is DXLGXPCTGDBKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N11O14/c40-23(13-32-25(42)15-34-27(44)17-7-19(36(46)47)11-20(8-17)37(48)49)30-5-1-3-29-4-2-6-31-24(41)14-33-26(43)16-35-28(45)18-9-21(38(50)51)12-22(10-18)39(52)53/h7-12,29H,1-6,13-16H2,(H,30,40)(H,31,41)(H,32,42)(H,33,43)(H,34,44)(H,35,45).
What are the key properties of N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide?
N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide has a molecular weight of 747.63 g/mol, XLogP of -1.69, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 44585320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).