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

C28H40N4O6S — CID 54121355

IUPACS-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)SC(C)=O)C(C)(C)C
InChIInChI=1S/C28H40N4O6S/c1-16(2)15-20(23(34)31-22(25(36)29-7)28(4,5)6)30-24(35)21(39-17(3)33)13-10-14-32-26(37)18-11-8-9-12-19(18)27(32)38/h8-9,11-12,16,20-22H,10,13-15H2,1-7H3,(H,29,36)(H,30,35)(H,31,34)/t20-,21-,22+/m0/s1
InChIKeyNNXHFFIHWOATBC-FDFHNCONSA-N
MW560.72 g/mol
LogP2.52
Rot. Bonds12

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

S-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate (PubChem CID 54121355) has the molecular formula C28H40N4O6S and a molecular weight of 560.72 g/mol. Its IUPAC name is S-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate
PubChem CID54121355
Molecular FormulaC28H40N4O6S
Molecular Weight560.72 g/mol
Exact Mass560.27
IUPAC NameS-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)SC(C)=O)C(C)(C)C
InChIInChI=1S/C28H40N4O6S/c1-16(2)15-20(23(34)31-22(25(36)29-7)28(4,5)6)30-24(35)21(39-17(3)33)13-10-14-32-26(37)18-11-8-9-12-19(18)27(32)38/h8-9,11-12,16,20-22H,10,13-15H2,1-7H3,(H,29,36)(H,30,35)(H,31,34)/t20-,21-,22+/m0/s1
InChIKeyNNXHFFIHWOATBC-FDFHNCONSA-N
XLogP2.52
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-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-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-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-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate (CID 54121355) is S-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-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-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-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-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)SC(C)=O)C(C)(C)C.
What is the InChIKey of S-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate?
The InChIKey is NNXHFFIHWOATBC-FDFHNCONSA-N. The full InChI is InChI=1S/C28H40N4O6S/c1-16(2)15-20(23(34)31-22(25(36)29-7)28(4,5)6)30-24(35)21(39-17(3)33)13-10-14-32-26(37)18-11-8-9-12-19(18)27(32)38/h8-9,11-12,16,20-22H,10,13-15H2,1-7H3,(H,29,36)(H,30,35)(H,31,34)/t20-,21-,22+/m0/s1.
What are the key properties of S-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate?
S-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-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 560.72 g/mol, XLogP of 2.52, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-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 54121355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).