4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol

C70H108N8O16S2 — CID 158233863

IUPAC4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol
SMILESCC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)C2CCC(CN3C(=O)C(C)C(C)C3=O)CC2)cc1.CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)C2CCC(CN3C(=O)CC(C)(C)C3=O)CC2)cc1.CS.CS
InChIInChI=1S/2C34H50N4O8.2CH4S/c1-24(39)14-16-35-29(40)13-8-25-6-11-28(12-7-25)37-30(41)15-18-45-20-21-46-19-17-36-32(43)27-9-4-26(5-10-27)23-38-31(42)22-34(2,3)33(38)44;1-23(39)14-16-35-30(40)13-8-26-6-11-29(12-7-26)37-31(41)15-18-45-20-21-46-19-17-36-32(42)28-9-4-27(5-10-28)22-38-33(43)24(2)25(3)34(38)44;2*1-2/h6-7,11-12,26-27H,4-5,8-10,13-23H2,1-3H3,(H,35,40)(H,36,43)(H,37,41);6-7,11-12,24-25,27-28H,4-5,8-10,13-22H2,1-3H3,(H,35,40)(H,36,42)(H,37,41);2*2H,1H3
InChIKeyGESGTJSMGLXNMW-UHFFFAOYSA-N
MW1381.81 g/mol
LogP6.52
Rot. Bonds38

About 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol

4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol (PubChem CID 158233863) has the molecular formula C70H108N8O16S2 and a molecular weight of 1381.81 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol.

Molecular Properties

Compound Name4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol
PubChem CID158233863
Molecular FormulaC70H108N8O16S2
Molecular Weight1381.81 g/mol
Exact Mass1380.73
IUPAC Name4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol
SMILESCC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)C2CCC(CN3C(=O)C(C)C(C)C3=O)CC2)cc1.CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)C2CCC(CN3C(=O)CC(C)(C)C3=O)CC2)cc1.CS.CS
InChIInChI=1S/2C34H50N4O8.2CH4S/c1-24(39)14-16-35-29(40)13-8-25-6-11-28(12-7-25)37-30(41)15-18-45-20-21-46-19-17-36-32(43)27-9-4-26(5-10-27)23-38-31(42)22-34(2,3)33(38)44;1-23(39)14-16-35-30(40)13-8-26-6-11-29(12-7-26)37-31(41)15-18-45-20-21-46-19-17-36-32(42)28-9-4-27(5-10-28)22-38-33(43)24(2)25(3)34(38)44;2*1-2/h6-7,11-12,26-27H,4-5,8-10,13-23H2,1-3H3,(H,35,40)(H,36,43)(H,37,41);6-7,11-12,24-25,27-28H,4-5,8-10,13-22H2,1-3H3,(H,35,40)(H,36,42)(H,37,41);2*2H,1H3
InChIKeyGESGTJSMGLXNMW-UHFFFAOYSA-N
XLogP6.52
TPSA320.42 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001381.81
LogP ≤ 56.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol?
The IUPAC name of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol (CID 158233863) is 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol.
What is the SMILES notation for 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol?
The canonical SMILES for 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol is CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)C2CCC(CN3C(=O)C(C)C(C)C3=O)CC2)cc1.CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)C2CCC(CN3C(=O)CC(C)(C)C3=O)CC2)cc1.CS.CS.
What is the InChIKey of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol?
The InChIKey is GESGTJSMGLXNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H50N4O8.2CH4S/c1-24(39)14-16-35-29(40)13-8-25-6-11-28(12-7-25)37-30(41)15-18-45-20-21-46-19-17-36-32(43)27-9-4-26(5-10-27)23-38-31(42)22-34(2,3)33(38)44;1-23(39)14-16-35-30(40)13-8-26-6-11-29(12-7-26)37-31(41)15-18-45-20-21-46-19-17-36-32(42)28-9-4-27(5-10-28)22-38-33(43)24(2)25(3)34(38)44;2*1-2/h6-7,11-12,26-27H,4-5,8-10,13-23H2,1-3H3,(H,35,40)(H,36,43)(H,37,41);6-7,11-12,24-25,27-28H,4-5,8-10,13-22H2,1-3H3,(H,35,40)(H,36,42)(H,37,41);2*2H,1H3.
What are the key properties of 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol?
4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol has a molecular weight of 1381.81 g/mol, XLogP of 6.52, 38 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(3-oxobutylamino)propyl]anilino]propoxy]ethoxy]ethyl]cyclohexane-1-carboxamide;methanethiol is sourced from PubChem (CID 158233863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).