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

C24H41N5O6S — CID 18394502

IUPACS-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate
SMILESCCC[C@H](NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)SC(C)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C24H41N5O6S/c1-10-11-15(18(31)27-17(20(33)25-8)23(3,4)5)26-19(32)16(36-14(2)30)12-13-29-21(34)24(6,7)28(9)22(29)35/h15-17H,10-13H2,1-9H3,(H,25,33)(H,26,32)(H,27,31)/t15-,16?,17+/m0/s1
InChIKeyXSPTTXWXEUHEPZ-RPCGPGEBSA-N
MW527.69 g/mol
LogP1.26
Rot. Bonds11

About S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-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]-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate (PubChem CID 18394502) has the molecular formula C24H41N5O6S and a molecular weight of 527.69 g/mol. Its IUPAC name is S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-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]-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate
PubChem CID18394502
Molecular FormulaC24H41N5O6S
Molecular Weight527.69 g/mol
Exact Mass527.28
IUPAC NameS-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate
SMILESCCC[C@H](NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)SC(C)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C24H41N5O6S/c1-10-11-15(18(31)27-17(20(33)25-8)23(3,4)5)26-19(32)16(36-14(2)30)12-13-29-21(34)24(6,7)28(9)22(29)35/h15-17H,10-13H2,1-9H3,(H,25,33)(H,26,32)(H,27,31)/t15-,16?,17+/m0/s1
InChIKeyXSPTTXWXEUHEPZ-RPCGPGEBSA-N
XLogP1.26
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 51.26
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]-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]-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]-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate (CID 18394502) is S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-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]-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]-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate is CCC[C@H](NC(=O)C(CCN1C(=O)N(C)C(C)(C)C1=O)SC(C)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C.
What is the InChIKey of S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl] ethanethioate?
The InChIKey is XSPTTXWXEUHEPZ-RPCGPGEBSA-N. The full InChI is InChI=1S/C24H41N5O6S/c1-10-11-15(18(31)27-17(20(33)25-8)23(3,4)5)26-19(32)16(36-14(2)30)12-13-29-21(34)24(6,7)28(9)22(29)35/h15-17H,10-13H2,1-9H3,(H,25,33)(H,26,32)(H,27,31)/t15-,16?,17+/m0/s1.
What are the key properties of S-[1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-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]-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 527.69 g/mol, XLogP of 1.26, 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]-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 18394502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).