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

C16H21Cl6N3O2S — CID 10721006

IUPAC(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide
SMILESC[C@H](NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)c1nccs1
InChIInChI=1S/C16H21Cl6N3O2S/c1-8(15(17,18)19)6-11(25-12(26)7-9(2)16(20,21)22)13(27)24-10(3)14-23-4-5-28-14/h4-5,8-11H,6-7H2,1-3H3,(H,24,27)(H,25,26)/t8-,9-,10-,11-/m0/s1
InChIKeyJXAGQUPIAAXRDS-NAKRPEOUSA-N
MW532.15 g/mol
LogP5.60
Rot. Bonds8

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

(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide (PubChem CID 10721006) 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-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide
PubChem CID10721006
Molecular FormulaC16H21Cl6N3O2S
Molecular Weight532.15 g/mol
Exact Mass528.95
IUPAC Name(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide
SMILESC[C@H](NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)c1nccs1
InChIInChI=1S/C16H21Cl6N3O2S/c1-8(15(17,18)19)6-11(25-12(26)7-9(2)16(20,21)22)13(27)24-10(3)14-23-4-5-28-14/h4-5,8-11H,6-7H2,1-3H3,(H,24,27)(H,25,26)/t8-,9-,10-,11-/m0/s1
InChIKeyJXAGQUPIAAXRDS-NAKRPEOUSA-N
XLogP5.60
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.15
LogP ≤ 55.60
H-Bond Donors ≤ 52
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-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide?
The IUPAC name of (2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide (CID 10721006) is (2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide.
What is the SMILES notation for (2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide?
The canonical SMILES for (2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide is C[C@H](NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)c1nccs1.
What is the InChIKey of (2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide?
The InChIKey is JXAGQUPIAAXRDS-NAKRPEOUSA-N. The full InChI is InChI=1S/C16H21Cl6N3O2S/c1-8(15(17,18)19)6-11(25-12(26)7-9(2)16(20,21)22)13(27)24-10(3)14-23-4-5-28-14/h4-5,8-11H,6-7H2,1-3H3,(H,24,27)(H,25,26)/t8-,9-,10-,11-/m0/s1.
What are the key properties of (2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide?
(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide has a molecular weight of 532.15 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 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-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide is sourced from PubChem (CID 10721006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).