(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide

C29H29Cl2IN2O3 — CID 100532539

IUPAC(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C29H29Cl2IN2O3/c30-22-11-10-21(26(31)17-22)18-34(28(35)19-37-25-14-12-23(32)13-15-25)27(16-20-6-2-1-3-7-20)29(36)33-24-8-4-5-9-24/h1-3,6-7,10-15,17,24,27H,4-5,8-9,16,18-19H2,(H,33,36)/t27-/m0/s1
InChIKeyWIURIDGLZXMAPT-MHZLTWQESA-N
MW651.37 g/mol
LogP6.68
Rot. Bonds10

About (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100532539) has the molecular formula C29H29Cl2IN2O3 and a molecular weight of 651.37 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100532539
Molecular FormulaC29H29Cl2IN2O3
Molecular Weight651.37 g/mol
Exact Mass650.06
IUPAC Name(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C29H29Cl2IN2O3/c30-22-11-10-21(26(31)17-22)18-34(28(35)19-37-25-14-12-23(32)13-15-25)27(16-20-6-2-1-3-7-20)29(36)33-24-8-4-5-9-24/h1-3,6-7,10-15,17,24,27H,4-5,8-9,16,18-19H2,(H,33,36)/t27-/m0/s1
InChIKeyWIURIDGLZXMAPT-MHZLTWQESA-N
XLogP6.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.37
LogP ≤ 56.68
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

(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594248
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251165
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100647062
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100503294
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531880
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531890
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605324
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251217
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100647031
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253709
2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250948
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100575078

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide (CID 100532539) is (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is WIURIDGLZXMAPT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29Cl2IN2O3/c30-22-11-10-21(26(31)17-22)18-34(28(35)19-37-25-14-12-23(32)13-15-25)27(16-20-6-2-1-3-7-20)29(36)33-24-8-4-5-9-24/h1-3,6-7,10-15,17,24,27H,4-5,8-9,16,18-19H2,(H,33,36)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 651.37 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100532539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).