(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide

C25H31Cl3N2O2S — CID 100724883

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H31Cl3N2O2S/c1-4-17(3)29-25(32)23(5-2)30(16-18-8-9-20(27)15-22(18)28)24(31)7-6-14-33-21-12-10-19(26)11-13-21/h8-13,15,17,23H,4-7,14,16H2,1-3H3,(H,29,32)/t17-,23+/m0/s1
InChIKeyVPMZLILIQNOJIR-GAJHUEQPSA-N
MW529.96 g/mol
LogP7.24
Rot. Bonds12

About (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide (PubChem CID 100724883) has the molecular formula C25H31Cl3N2O2S and a molecular weight of 529.96 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
PubChem CID100724883
Molecular FormulaC25H31Cl3N2O2S
Molecular Weight529.96 g/mol
Exact Mass528.12
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H31Cl3N2O2S/c1-4-17(3)29-25(32)23(5-2)30(16-18-8-9-20(27)15-22(18)28)24(31)7-6-14-33-21-12-10-19(26)11-13-21/h8-13,15,17,23H,4-7,14,16H2,1-3H3,(H,29,32)/t17-,23+/m0/s1
InChIKeyVPMZLILIQNOJIR-GAJHUEQPSA-N
XLogP7.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.96
LogP ≤ 57.24
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

(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100717206
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]butanamide
CID 132946094
(2R)-N-[(2R)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100722109
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100665634
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132729219
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide
CID 100688791
2-[butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132703691
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132678082
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583952
N-butan-2-yl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132723686
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100725542

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide (CID 100724883) is (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is VPMZLILIQNOJIR-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H31Cl3N2O2S/c1-4-17(3)29-25(32)23(5-2)30(16-18-8-9-20(27)15-22(18)28)24(31)7-6-14-33-21-12-10-19(26)11-13-21/h8-13,15,17,23H,4-7,14,16H2,1-3H3,(H,29,32)/t17-,23+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 529.96 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100724883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).