(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide

C25H29Cl2IN2O3 — CID 100575078

IUPAC(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C25H29Cl2IN2O3/c1-2-23(25(32)29-20-6-4-3-5-7-20)30(15-17-8-9-18(26)14-22(17)27)24(31)16-33-21-12-10-19(28)11-13-21/h8-14,20,23H,2-7,15-16H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyOAGJXBRKFBEMDT-QHCPKHFHSA-N
MW603.33 g/mol
LogP6.23
Rot. Bonds9

About (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide (PubChem CID 100575078) has the molecular formula C25H29Cl2IN2O3 and a molecular weight of 603.33 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
PubChem CID100575078
Molecular FormulaC25H29Cl2IN2O3
Molecular Weight603.33 g/mol
Exact Mass602.06
IUPAC Name(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C25H29Cl2IN2O3/c1-2-23(25(32)29-20-6-4-3-5-7-20)30(15-17-8-9-18(26)14-22(17)27)24(31)16-33-21-12-10-19(28)11-13-21/h8-14,20,23H,2-7,15-16H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyOAGJXBRKFBEMDT-QHCPKHFHSA-N
XLogP6.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.33
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]butanamide
CID 132618758
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100569380
2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625658
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 100574201
2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132620889
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100575567
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100532539
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 132636157
2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625179
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100573855
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
CID 100569490
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 100569411

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide (CID 100575078) is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
The InChIKey is OAGJXBRKFBEMDT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29Cl2IN2O3/c1-2-23(25(32)29-20-6-4-3-5-7-20)30(15-17-8-9-18(26)14-22(17)27)24(31)16-33-21-12-10-19(28)11-13-21/h8-14,20,23H,2-7,15-16H2,1H3,(H,29,32)/t23-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide has a molecular weight of 603.33 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 100575078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).