(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate

C35H48N4O8S — CID 142439656

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCN1C(=O)CC(SCCCCCCC(=O)Nc2ccccc2)C1=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C35H48N4O8S/c40-29(36-24-25-15-17-26(18-16-25)35(46)47-39-31(42)19-20-32(39)43)13-8-4-9-21-38-33(44)23-28(34(38)45)48-22-10-2-1-7-14-30(41)37-27-11-5-3-6-12-27/h3,5-6,11-12,25-26,28H,1-2,4,7-10,13-24H2,(H,36,40)(H,37,41)
InChIKeyYWJPBOLBXVAMOU-UHFFFAOYSA-N
MW684.86 g/mol
LogP4.53
Rot. Bonds19

About (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 142439656) has the molecular formula C35H48N4O8S and a molecular weight of 684.86 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
PubChem CID142439656
Molecular FormulaC35H48N4O8S
Molecular Weight684.86 g/mol
Exact Mass684.32
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
SMILESO=C(CCCCCN1C(=O)CC(SCCCCCCC(=O)Nc2ccccc2)C1=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C35H48N4O8S/c40-29(36-24-25-15-17-26(18-16-25)35(46)47-39-31(42)19-20-32(39)43)13-8-4-9-21-38-33(44)23-28(34(38)45)48-22-10-2-1-7-14-30(41)37-27-11-5-3-6-12-27/h3,5-6,11-12,25-26,28H,1-2,4,7-10,13-24H2,(H,36,40)(H,37,41)
InChIKeyYWJPBOLBXVAMOU-UHFFFAOYSA-N
XLogP4.53
TPSA159.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.86
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate (CID 142439656) is (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate is O=C(CCCCCN1C(=O)CC(SCCCCCCC(=O)Nc2ccccc2)C1=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is YWJPBOLBXVAMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O8S/c40-29(36-24-25-15-17-26(18-16-25)35(46)47-39-31(42)19-20-32(39)43)13-8-4-9-21-38-33(44)23-28(34(38)45)48-22-10-2-1-7-14-30(41)37-27-11-5-3-6-12-27/h3,5-6,11-12,25-26,28H,1-2,4,7-10,13-24H2,(H,36,40)(H,37,41).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 684.86 g/mol, XLogP of 4.53, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-(7-anilino-7-oxoheptyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142439656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).