(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C29H30ClIN2O3 — CID 100503294

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C29H30ClIN2O3/c30-23-10-6-9-22(17-23)19-33(28(34)20-36-26-15-13-24(31)14-16-26)27(18-21-7-2-1-3-8-21)29(35)32-25-11-4-5-12-25/h1-3,6-10,13-17,25,27H,4-5,11-12,18-20H2,(H,32,35)/t27-/m1/s1
InChIKeyJAVRCIPRYYPYBK-HHHXNRCGSA-N
MW616.93 g/mol
LogP6.02
Rot. Bonds10

About (2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100503294) has the molecular formula C29H30ClIN2O3 and a molecular weight of 616.93 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100503294
Molecular FormulaC29H30ClIN2O3
Molecular Weight616.93 g/mol
Exact Mass616.10
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C29H30ClIN2O3/c30-23-10-6-9-22(17-23)19-33(28(34)20-36-26-15-13-24(31)14-16-26)27(18-21-7-2-1-3-8-21)29(35)32-25-11-4-5-12-25/h1-3,6-10,13-17,25,27H,4-5,11-12,18-20H2,(H,32,35)/t27-/m1/s1
InChIKeyJAVRCIPRYYPYBK-HHHXNRCGSA-N
XLogP6.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.93
LogP ≤ 56.02
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

2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247839
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605324
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100532539
2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633915
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594248
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504153
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133148368
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100517790
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502428
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598549
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527999
(2R)-2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595238

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100503294) is (2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is JAVRCIPRYYPYBK-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30ClIN2O3/c30-23-10-6-9-22(17-23)19-33(28(34)20-36-26-15-13-24(31)14-16-26)27(18-21-7-2-1-3-8-21)29(35)32-25-11-4-5-12-25/h1-3,6-10,13-17,25,27H,4-5,11-12,18-20H2,(H,32,35)/t27-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 616.93 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100503294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).