(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide

C21H23Cl2N3O4 — CID 100510404

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23Cl2N3O4/c1-3-11-24-21(28)14(2)25(13-16-17(22)8-6-9-18(16)23)20(27)12-15-7-4-5-10-19(15)26(29)30/h4-10,14H,3,11-13H2,1-2H3,(H,24,28)/t14-/m0/s1
InChIKeyRWUBRURXOUSKHS-AWEZNQCLSA-N
MW452.34 g/mol
LogP4.39
Rot. Bonds9

About (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide (PubChem CID 100510404) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
PubChem CID100510404
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23Cl2N3O4/c1-3-11-24-21(28)14(2)25(13-16-17(22)8-6-9-18(16)23)20(27)12-15-7-4-5-10-19(15)26(29)30/h4-10,14H,3,11-13H2,1-2H3,(H,24,28)/t14-/m0/s1
InChIKeyRWUBRURXOUSKHS-AWEZNQCLSA-N
XLogP4.39
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516266
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100503693
2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132947605
(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516357
2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 132666573
2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132660679
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 132618279
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132662137
2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132671415
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100736125
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 100515175
N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3,3-diphenylpropanamide
CID 100514927

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide (CID 100510404) is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
The InChIKey is RWUBRURXOUSKHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c1-3-11-24-21(28)14(2)25(13-16-17(22)8-6-9-18(16)23)20(27)12-15-7-4-5-10-19(15)26(29)30/h4-10,14H,3,11-13H2,1-2H3,(H,24,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide?
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide has a molecular weight of 452.34 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100510404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).