S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate

C25H43N5O6S — CID 18394501

IUPACS-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)SC(C)=O)C(C)(C)C
InChIInChI=1S/C25H43N5O6S/c1-14(2)13-16(19(32)28-18(21(34)26-9)24(4,5)6)27-20(33)17(37-15(3)31)11-12-30-22(35)25(7,8)29(10)23(30)36/h14,16-18H,11-13H2,1-10H3,(H,26,34)(H,27,33)(H,28,32)/t16-,17?,18+/m0/s1
InChIKeyBIRXHQREZOQBDX-PXKIYYGHSA-N
MW541.72 g/mol
LogP1.51
Rot. Bonds11

About S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate

S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate (PubChem CID 18394501) has the molecular formula C25H43N5O6S and a molecular weight of 541.72 g/mol. Its IUPAC name is S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate
PubChem CID18394501
Molecular FormulaC25H43N5O6S
Molecular Weight541.72 g/mol
Exact Mass541.29
IUPAC NameS-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)SC(C)=O)C(C)(C)C
InChIInChI=1S/C25H43N5O6S/c1-14(2)13-16(19(32)28-18(21(34)26-9)24(4,5)6)27-20(33)17(37-15(3)31)11-12-30-22(35)25(7,8)29(10)23(30)36/h14,16-18H,11-13H2,1-10H3,(H,26,34)(H,27,33)(H,28,32)/t16-,17?,18+/m0/s1
InChIKeyBIRXHQREZOQBDX-PXKIYYGHSA-N
XLogP1.51
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate?
The IUPAC name of S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate (CID 18394501) is S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate.
What is the SMILES notation for S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate?
The canonical SMILES for S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)SC(C)=O)C(C)(C)C.
What is the InChIKey of S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate?
The InChIKey is BIRXHQREZOQBDX-PXKIYYGHSA-N. The full InChI is InChI=1S/C25H43N5O6S/c1-14(2)13-16(19(32)28-18(21(34)26-9)24(4,5)6)27-20(33)17(37-15(3)31)11-12-30-22(35)25(7,8)29(10)23(30)36/h14,16-18H,11-13H2,1-10H3,(H,26,34)(H,27,33)(H,28,32)/t16-,17?,18+/m0/s1.
What are the key properties of S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate?
S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate has a molecular weight of 541.72 g/mol, XLogP of 1.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate is sourced from PubChem (CID 18394501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).