O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate

C27H32N2O5S2 — CID 135032189

IUPACO-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CNC(=O)OC(C)(C)C)CC(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H32N2O5S2/c1-5-33-26(35)36-20(17-28-25(32)34-27(2,3)4)16-19(15-18-11-7-6-8-12-18)29-23(30)21-13-9-10-14-22(21)24(29)31/h6-14,19-20H,5,15-17H2,1-4H3,(H,28,32)
InChIKeyKUYLNXFODYAXKD-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.23
Rot. Bonds9

About O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate

O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate (PubChem CID 135032189) has the molecular formula C27H32N2O5S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate
PubChem CID135032189
Molecular FormulaC27H32N2O5S2
Molecular Weight528.70 g/mol
Exact Mass528.18
IUPAC NameO-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CNC(=O)OC(C)(C)C)CC(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H32N2O5S2/c1-5-33-26(35)36-20(17-28-25(32)34-27(2,3)4)16-19(15-18-11-7-6-8-12-18)29-23(30)21-13-9-10-14-22(21)24(29)31/h6-14,19-20H,5,15-17H2,1-4H3,(H,28,32)
InChIKeyKUYLNXFODYAXKD-UHFFFAOYSA-N
XLogP5.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 90136000
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O-(2-phenylethyl) [4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]sulfanylmethanethioate
CID 138972824
O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate
CID 102394912
tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate
CID 167587358
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CID 830179
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CID 10565656
[3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 18442328
tert-butyl N-[2-[2-[[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917963
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Frequently Asked Questions

What is the IUPAC name of O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate (CID 135032189) is O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CNC(=O)OC(C)(C)C)CC(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate?
The InChIKey is KUYLNXFODYAXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S2/c1-5-33-26(35)36-20(17-28-25(32)34-27(2,3)4)16-19(15-18-11-7-6-8-12-18)29-23(30)21-13-9-10-14-22(21)24(29)31/h6-14,19-20H,5,15-17H2,1-4H3,(H,28,32).
What are the key properties of O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate?
O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate has a molecular weight of 528.70 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 135032189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).