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

C30H32ClIN2O3 — CID 100605324

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C30H32ClIN2O3/c31-24-13-11-23(12-14-24)20-34(29(35)21-37-27-17-15-25(32)16-18-27)28(19-22-7-3-1-4-8-22)30(36)33-26-9-5-2-6-10-26/h1,3-4,7-8,11-18,26,28H,2,5-6,9-10,19-21H2,(H,33,36)/t28-/m0/s1
InChIKeyYBSFCMWAWVMHNI-NDEPHWFRSA-N
MW630.95 g/mol
LogP6.41
Rot. Bonds10

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

(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100605324) has the molecular formula C30H32ClIN2O3 and a molecular weight of 630.95 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100605324
Molecular FormulaC30H32ClIN2O3
Molecular Weight630.95 g/mol
Exact Mass630.11
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C30H32ClIN2O3/c31-24-13-11-23(12-14-24)20-34(29(35)21-37-27-17-15-25(32)16-18-27)28(19-22-7-3-1-4-8-22)30(36)33-26-9-5-2-6-10-26/h1,3-4,7-8,11-18,26,28H,2,5-6,9-10,19-21H2,(H,33,36)/t28-/m0/s1
InChIKeyYBSFCMWAWVMHNI-NDEPHWFRSA-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

(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504153
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605866
2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176570
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100503294
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507174
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100517790
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594248
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100532539
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248400
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507437
(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574876
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100605324) is (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is YBSFCMWAWVMHNI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32ClIN2O3/c31-24-13-11-23(12-14-24)20-34(29(35)21-37-27-17-15-25(32)16-18-27)28(19-22-7-3-1-4-8-22)30(36)33-26-9-5-2-6-10-26/h1,3-4,7-8,11-18,26,28H,2,5-6,9-10,19-21H2,(H,33,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(4-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 (2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100605324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).