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

C30H32ClIN2O3 — CID 100594248

IUPAC(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C30H32ClIN2O3/c31-27-14-8-7-11-23(27)20-34(29(35)21-37-26-17-15-24(32)16-18-26)28(19-22-9-3-1-4-10-22)30(36)33-25-12-5-2-6-13-25/h1,3-4,7-11,14-18,25,28H,2,5-6,12-13,19-21H2,(H,33,36)/t28-/m1/s1
InChIKeyDVIKGSZKRUJBFP-MUUNZHRXSA-N
MW630.95 g/mol
LogP6.41
Rot. Bonds10

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

(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100594248) has the molecular formula C30H32ClIN2O3 and a molecular weight of 630.95 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100594248
Molecular FormulaC30H32ClIN2O3
Molecular Weight630.95 g/mol
Exact Mass630.11
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C30H32ClIN2O3/c31-27-14-8-7-11-23(27)20-34(29(35)21-37-26-17-15-24(32)16-18-26)28(19-22-9-3-1-4-10-22)30(36)33-25-12-5-2-6-13-25/h1,3-4,7-11,14-18,25,28H,2,5-6,12-13,19-21H2,(H,33,36)/t28-/m1/s1
InChIKeyDVIKGSZKRUJBFP-MUUNZHRXSA-N
XLogP6.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.95
LogP ≤ 56.41
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-[(2-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247502
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100532539
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605324
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100656844
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100593571
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100503294
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100593521
2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631439
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100517790
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100590322
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100593113
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212525

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100594248) is (2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is DVIKGSZKRUJBFP-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32ClIN2O3/c31-27-14-8-7-11-23(27)20-34(29(35)21-37-26-17-15-24(32)16-18-26)28(19-22-9-3-1-4-10-22)30(36)33-25-12-5-2-6-13-25/h1,3-4,7-11,14-18,25,28H,2,5-6,12-13,19-21H2,(H,33,36)/t28-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 630.95 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100594248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).