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

C28H29Cl2IN2O3 — CID 133259924

IUPACN-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C28H29Cl2IN2O3/c1-3-19(2)32-28(35)26(16-20-7-5-4-6-8-20)33(17-21-9-14-24(29)25(30)15-21)27(34)18-36-23-12-10-22(31)11-13-23/h4-15,19,26H,3,16-18H2,1-2H3,(H,32,35)
InChIKeyPWQRJTDNRVXZSE-UHFFFAOYSA-N
MW639.36 g/mol
LogP6.53
Rot. Bonds11

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

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133259924) has the molecular formula C28H29Cl2IN2O3 and a molecular weight of 639.36 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133259924
Molecular FormulaC28H29Cl2IN2O3
Molecular Weight639.36 g/mol
Exact Mass638.06
IUPAC NameN-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C28H29Cl2IN2O3/c1-3-19(2)32-28(35)26(16-20-7-5-4-6-8-20)33(17-21-9-14-24(29)25(30)15-21)27(34)18-36-23-12-10-22(31)11-13-23/h4-15,19,26H,3,16-18H2,1-2H3,(H,32,35)
InChIKeyPWQRJTDNRVXZSE-UHFFFAOYSA-N
XLogP6.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.36
LogP ≤ 56.53
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-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259670
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100733835
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 100589927
(2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651595
2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150726
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133259862
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]butanamide
CID 100725991
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 132713346
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100583958
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150973
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233722
2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255866

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide (CID 133259924) is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is PWQRJTDNRVXZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2IN2O3/c1-3-19(2)32-28(35)26(16-20-7-5-4-6-8-20)33(17-21-9-14-24(29)25(30)15-21)27(34)18-36-23-12-10-22(31)11-13-23/h4-15,19,26H,3,16-18H2,1-2H3,(H,32,35).
What are the key properties of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 639.36 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133259924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).