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

C16H21Cl6N3O2S — CID 15344845

IUPAC(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide
SMILESC[C@@H](CC(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)NCc1nccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl6N3O2S/c1-9(15(17,18)19)6-11(14(27)24-8-12-23-4-5-28-12)25(3)13(26)7-10(2)16(20,21)22/h4-5,9-11H,6-8H2,1-3H3,(H,24,27)/t9-,10-,11-/m0/s1
InChIKeyKDAYUPCSRRZKKN-DCAQKATOSA-N
MW532.15 g/mol
LogP5.38
Rot. Bonds8

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

(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide (PubChem CID 15344845) has the molecular formula C16H21Cl6N3O2S and a molecular weight of 532.15 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-(1,3-thiazol-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide
PubChem CID15344845
Molecular FormulaC16H21Cl6N3O2S
Molecular Weight532.15 g/mol
Exact Mass528.95
IUPAC Name(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide
SMILESC[C@@H](CC(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)NCc1nccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl6N3O2S/c1-9(15(17,18)19)6-11(14(27)24-8-12-23-4-5-28-12)25(3)13(26)7-10(2)16(20,21)22/h4-5,9-11H,6-8H2,1-3H3,(H,24,27)/t9-,10-,11-/m0/s1
InChIKeyKDAYUPCSRRZKKN-DCAQKATOSA-N
XLogP5.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.15
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(1,3-thiazol-2-ylmethyl)pentanamide?
The IUPAC name of (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide (CID 15344845) is (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)pentanamide?
The canonical SMILES for (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide is C[C@@H](CC(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)NCc1nccs1)C(Cl)(Cl)Cl.
What is the InChIKey of (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide?
The InChIKey is KDAYUPCSRRZKKN-DCAQKATOSA-N. The full InChI is InChI=1S/C16H21Cl6N3O2S/c1-9(15(17,18)19)6-11(14(27)24-8-12-23-4-5-28-12)25(3)13(26)7-10(2)16(20,21)22/h4-5,9-11H,6-8H2,1-3H3,(H,24,27)/t9-,10-,11-/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-(1,3-thiazol-2-ylmethyl)pentanamide?
(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide has a molecular weight of 532.15 g/mol, XLogP of 5.38, 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-(1,3-thiazol-2-ylmethyl)pentanamide is sourced from PubChem (CID 15344845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).