N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide

C28H34N4O10 — CID 124844102

IUPACN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide
SMILESCN(C[C@H]1COC(C)(C)O1)C(=O)c1cc(-c2cc(C(=O)N(C)C[C@@H]3COC(C)(C)O3)cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C28H34N4O10/c1-27(2)39-15-23(41-27)13-29(5)25(33)19-7-17(9-21(11-19)31(35)36)18-8-20(12-22(10-18)32(37)38)26(34)30(6)14-24-16-40-28(3,4)42-24/h7-12,23-24H,13-16H2,1-6H3/t23-,24+
InChIKeyFQHRDVJGSWJNBF-PSWAGMNNSA-N
MW586.60 g/mol
LogP3.62
Rot. Bonds9

About N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide (PubChem CID 124844102) has the molecular formula C28H34N4O10 and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide
PubChem CID124844102
Molecular FormulaC28H34N4O10
Molecular Weight586.60 g/mol
Exact Mass586.23
IUPAC NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide
SMILESCN(C[C@H]1COC(C)(C)O1)C(=O)c1cc(-c2cc(C(=O)N(C)C[C@@H]3COC(C)(C)O3)cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C28H34N4O10/c1-27(2)39-15-23(41-27)13-29(5)25(33)19-7-17(9-21(11-19)31(35)36)18-8-20(12-22(10-18)32(37)38)26(34)30(6)14-24-16-40-28(3,4)42-24/h7-12,23-24H,13-16H2,1-6H3/t23-,24+
InChIKeyFQHRDVJGSWJNBF-PSWAGMNNSA-N
XLogP3.62
TPSA163.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide?
The IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide (CID 124844102) is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide is CN(C[C@H]1COC(C)(C)O1)C(=O)c1cc(-c2cc(C(=O)N(C)C[C@@H]3COC(C)(C)O3)cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide?
The InChIKey is FQHRDVJGSWJNBF-PSWAGMNNSA-N. The full InChI is InChI=1S/C28H34N4O10/c1-27(2)39-15-23(41-27)13-29(5)25(33)19-7-17(9-21(11-19)31(35)36)18-8-20(12-22(10-18)32(37)38)26(34)30(6)14-24-16-40-28(3,4)42-24/h7-12,23-24H,13-16H2,1-6H3/t23-,24+.
What are the key properties of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide?
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide has a molecular weight of 586.60 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-methylcarbamoyl]-5-nitrophenyl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 124844102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).