(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide

C17H23Cl6N3O2S — CID 10007601

IUPAC(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide
SMILESC[C@H](NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)c1nccs1
InChIInChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1
InChIKeyBFVRAKVNXYQMID-BJDJZHNGSA-N
MW546.18 g/mol
LogP5.94
Rot. Bonds8

About (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide

(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide (PubChem CID 10007601) has the molecular formula C17H23Cl6N3O2S and a molecular weight of 546.18 g/mol. Its IUPAC name is (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide.

Molecular Properties

Compound Name(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide
PubChem CID10007601
Molecular FormulaC17H23Cl6N3O2S
Molecular Weight546.18 g/mol
Exact Mass542.96
IUPAC Name(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide
SMILESC[C@H](NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)c1nccs1
InChIInChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1
InChIKeyBFVRAKVNXYQMID-BJDJZHNGSA-N
XLogP5.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.18
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide?
The IUPAC name of (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide (CID 10007601) is (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide.
What is the SMILES notation for (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide?
The canonical SMILES for (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide is C[C@H](NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)c1nccs1.
What is the InChIKey of (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide?
The InChIKey is BFVRAKVNXYQMID-BJDJZHNGSA-N. The full InChI is InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide?
(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide has a molecular weight of 546.18 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide is sourced from PubChem (CID 10007601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).