N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide

C30H33Cl3N2O2S — CID 133193485

IUPACN-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C30H33Cl3N2O2S/c1-30(2,3)34-29(37)27(18-21-8-5-4-6-9-21)35(20-22-11-12-24(32)19-26(22)33)28(36)10-7-17-38-25-15-13-23(31)14-16-25/h4-6,8-9,11-16,19,27H,7,10,17-18,20H2,1-3H3,(H,34,37)
InChIKeyJGMYZSHFDMIXMA-UHFFFAOYSA-N
MW592.03 g/mol
LogP8.07
Rot. Bonds11

About N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 133193485) has the molecular formula C30H33Cl3N2O2S and a molecular weight of 592.03 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
PubChem CID133193485
Molecular FormulaC30H33Cl3N2O2S
Molecular Weight592.03 g/mol
Exact Mass590.13
IUPAC NameN-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C30H33Cl3N2O2S/c1-30(2,3)34-29(37)27(18-21-8-5-4-6-9-21)35(20-22-11-12-24(32)19-26(22)33)28(36)10-7-17-38-25-15-13-23(31)14-16-25/h4-6,8-9,11-16,19,27H,7,10,17-18,20H2,1-3H3,(H,34,37)
InChIKeyJGMYZSHFDMIXMA-UHFFFAOYSA-N
XLogP8.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.03
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 133193191
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133193159
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 133253774
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 132729858
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258627
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100664643
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100528825
N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133247768
4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 132620989
N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125094035
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741624
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 133193485) is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide?
The InChIKey is JGMYZSHFDMIXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl3N2O2S/c1-30(2,3)34-29(37)27(18-21-8-5-4-6-9-21)35(20-22-11-12-24(32)19-26(22)33)28(36)10-7-17-38-25-15-13-23(31)14-16-25/h4-6,8-9,11-16,19,27H,7,10,17-18,20H2,1-3H3,(H,34,37).
What are the key properties of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide?
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 592.03 g/mol, XLogP of 8.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 133193485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).