(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide

C25H29Cl2N3O4 — CID 100582728

IUPAC(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H29Cl2N3O4/c1-2-22(25(32)28-18-10-4-3-5-11-18)29(16-19-20(26)12-8-13-21(19)27)24(31)15-17-9-6-7-14-23(17)30(33)34/h6-9,12-14,18,22H,2-5,10-11,15-16H2,1H3,(H,28,32)/t22-/m1/s1
InChIKeyLEZPYLOVYNWAAN-JOCHJYFZSA-N
MW506.43 g/mol
LogP5.70
Rot. Bonds9

About (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide (PubChem CID 100582728) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
PubChem CID100582728
Molecular FormulaC25H29Cl2N3O4
Molecular Weight506.43 g/mol
Exact Mass505.15
IUPAC Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H29Cl2N3O4/c1-2-22(25(32)28-18-10-4-3-5-11-18)29(16-19-20(26)12-8-13-21(19)27)24(31)15-17-9-6-7-14-23(17)30(33)34/h6-9,12-14,18,22H,2-5,10-11,15-16H2,1H3,(H,28,32)/t22-/m1/s1
InChIKeyLEZPYLOVYNWAAN-JOCHJYFZSA-N
XLogP5.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.70
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

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 132618279
2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132616992
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100736125
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100588154
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 132613300
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619389
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625507
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100582282
(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571867
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100510404
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125053313
2-[(2-chlorophenyl)methyl-propanoylamino]-N-cyclohexylbutanamide
CID 132761965

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide (CID 100582728) is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The InChIKey is LEZPYLOVYNWAAN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c1-2-22(25(32)28-18-10-4-3-5-11-18)29(16-19-20(26)12-8-13-21(19)27)24(31)15-17-9-6-7-14-23(17)30(33)34/h6-9,12-14,18,22H,2-5,10-11,15-16H2,1H3,(H,28,32)/t22-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide has a molecular weight of 506.43 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide is sourced from PubChem (CID 100582728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).