S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate

C27H37N5O6S — CID 54536533

IUPACS-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate
SMILESCC(=O)SC(CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)NN1CCN(C(C)=O)CC1
InChIInChI=1S/C27H37N5O6S/c1-17(2)16-22(24(35)29-31-14-12-30(13-15-31)18(3)33)28-25(36)23(39-19(4)34)10-7-11-32-26(37)20-8-5-6-9-21(20)27(32)38/h5-6,8-9,17,22-23H,7,10-16H2,1-4H3,(H,28,36)(H,29,35)/t22-,23?/m0/s1
InChIKeyZAEFLGAYAPPMOT-NQCNTLBGSA-N
MW559.69 g/mol
LogP1.44
Rot. Bonds11

About S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate

S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate (PubChem CID 54536533) has the molecular formula C27H37N5O6S and a molecular weight of 559.69 g/mol. Its IUPAC name is S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate
PubChem CID54536533
Molecular FormulaC27H37N5O6S
Molecular Weight559.69 g/mol
Exact Mass559.25
IUPAC NameS-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate
SMILESCC(=O)SC(CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)NN1CCN(C(C)=O)CC1
InChIInChI=1S/C27H37N5O6S/c1-17(2)16-22(24(35)29-31-14-12-30(13-15-31)18(3)33)28-25(36)23(39-19(4)34)10-7-11-32-26(37)20-8-5-6-9-21(20)27(32)38/h5-6,8-9,17,22-23H,7,10-16H2,1-4H3,(H,28,36)(H,29,35)/t22-,23?/m0/s1
InChIKeyZAEFLGAYAPPMOT-NQCNTLBGSA-N
XLogP1.44
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate?
The IUPAC name of S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate (CID 54536533) is S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate.
What is the SMILES notation for S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate?
The canonical SMILES for S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate is CC(=O)SC(CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)NN1CCN(C(C)=O)CC1.
What is the InChIKey of S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate?
The InChIKey is ZAEFLGAYAPPMOT-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H37N5O6S/c1-17(2)16-22(24(35)29-31-14-12-30(13-15-31)18(3)33)28-25(36)23(39-19(4)34)10-7-11-32-26(37)20-8-5-6-9-21(20)27(32)38/h5-6,8-9,17,22-23H,7,10-16H2,1-4H3,(H,28,36)(H,29,35)/t22-,23?/m0/s1.
What are the key properties of S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate?
S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate has a molecular weight of 559.69 g/mol, XLogP of 1.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate is sourced from PubChem (CID 54536533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).