(2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C30H44N4O3S — CID 11613574

IUPAC(2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)c1nccs1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C30H44N4O3S/c1-19(2)22(18-20(3)23(35)27-32-16-17-38-27)34(10)28(37)25(29(4,5)6)33-26(36)24(31-9)30(7,8)21-14-12-11-13-15-21/h11-19,22,24-25,31H,1-10H3,(H,33,36)/b20-18+/t22-,24-,25-/m1/s1
InChIKeyWYISQCKXGKXPAA-WMBTUWJCSA-N
MW540.77 g/mol
LogP4.85
Rot. Bonds11

About (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

(2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 11613574) has the molecular formula C30H44N4O3S and a molecular weight of 540.77 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
PubChem CID11613574
Molecular FormulaC30H44N4O3S
Molecular Weight540.77 g/mol
Exact Mass540.31
IUPAC Name(2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)c1nccs1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C30H44N4O3S/c1-19(2)22(18-20(3)23(35)27-32-16-17-38-27)34(10)28(37)25(29(4,5)6)33-26(36)24(31-9)30(7,8)21-14-12-11-13-15-21/h11-19,22,24-25,31H,1-10H3,(H,33,36)/b20-18+/t22-,24-,25-/m1/s1
InChIKeyWYISQCKXGKXPAA-WMBTUWJCSA-N
XLogP4.85
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.77
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 11613574) is (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)c1nccs1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The InChIKey is WYISQCKXGKXPAA-WMBTUWJCSA-N. The full InChI is InChI=1S/C30H44N4O3S/c1-19(2)22(18-20(3)23(35)27-32-16-17-38-27)34(10)28(37)25(29(4,5)6)33-26(36)24(31-9)30(7,8)21-14-12-11-13-15-21/h11-19,22,24-25,31H,1-10H3,(H,33,36)/b20-18+/t22-,24-,25-/m1/s1.
What are the key properties of (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
(2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 540.77 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazol-2-yl)hex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 11613574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).