(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide

C22H32F3N5O5S — CID 10697606

IUPAC(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cscn1)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C22H32F3N5O5S/c1-10(2)16(28-13(6)31)21(35)30-17(11(3)4)20(34)29-15(7-14-8-36-9-26-14)19(33)27-12(5)18(32)22(23,24)25/h8-12,15-17H,7H2,1-6H3,(H,27,33)(H,28,31)(H,29,34)(H,30,35)/t12?,15-,16-,17-/m0/s1
InChIKeyVIGHCSALFTUOKS-CPWCDSSXSA-N
MW535.59 g/mol
LogP1.11
Rot. Bonds12

About (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide

(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide (PubChem CID 10697606) has the molecular formula C22H32F3N5O5S and a molecular weight of 535.59 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
PubChem CID10697606
Molecular FormulaC22H32F3N5O5S
Molecular Weight535.59 g/mol
Exact Mass535.21
IUPAC Name(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cscn1)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C22H32F3N5O5S/c1-10(2)16(28-13(6)31)21(35)30-17(11(3)4)20(34)29-15(7-14-8-36-9-26-14)19(33)27-12(5)18(32)22(23,24)25/h8-12,15-17H,7H2,1-6H3,(H,27,33)(H,28,31)(H,29,34)(H,30,35)/t12?,15-,16-,17-/m0/s1
InChIKeyVIGHCSALFTUOKS-CPWCDSSXSA-N
XLogP1.11
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide?
The IUPAC name of (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide (CID 10697606) is (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cscn1)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide?
The InChIKey is VIGHCSALFTUOKS-CPWCDSSXSA-N. The full InChI is InChI=1S/C22H32F3N5O5S/c1-10(2)16(28-13(6)31)21(35)30-17(11(3)4)20(34)29-15(7-14-8-36-9-26-14)19(33)27-12(5)18(32)22(23,24)25/h8-12,15-17H,7H2,1-6H3,(H,27,33)(H,28,31)(H,29,34)(H,30,35)/t12?,15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide?
(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide has a molecular weight of 535.59 g/mol, XLogP of 1.11, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide is sourced from PubChem (CID 10697606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).