N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide

C33H58N4O5S — CID 162781720

IUPACN-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
SMILESCCCC(C)(C)NC(=O)NC(C)(C)CCCCCC(=O)CCCCSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O
InChIInChI=1S/C33H58N4O5S/c1-7-19-32(2,3)35-31(42)36-33(4,5)20-11-8-9-13-26(38)14-10-12-21-43-27-22-28(39)37(30(27)41)23-24-15-17-25(18-16-24)29(40)34-6/h24-25,27H,7-23H2,1-6H3,(H,34,40)(H2,35,36,42)
InChIKeyGSDWLXQPSWOAQS-UHFFFAOYSA-N
MW622.92 g/mol
LogP5.75
Rot. Bonds19

About N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide

N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 162781720) has the molecular formula C33H58N4O5S and a molecular weight of 622.92 g/mol. Its IUPAC name is N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
PubChem CID162781720
Molecular FormulaC33H58N4O5S
Molecular Weight622.92 g/mol
Exact Mass622.41
IUPAC NameN-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
SMILESCCCC(C)(C)NC(=O)NC(C)(C)CCCCCC(=O)CCCCSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O
InChIInChI=1S/C33H58N4O5S/c1-7-19-32(2,3)35-31(42)36-33(4,5)20-11-8-9-13-26(38)14-10-12-21-43-27-22-28(39)37(30(27)41)23-24-15-17-25(18-16-24)29(40)34-6/h24-25,27H,7-23H2,1-6H3,(H,34,40)(H2,35,36,42)
InChIKeyGSDWLXQPSWOAQS-UHFFFAOYSA-N
XLogP5.75
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.92
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide (CID 162781720) is N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide is CCCC(C)(C)NC(=O)NC(C)(C)CCCCCC(=O)CCCCSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O.
What is the InChIKey of N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is GSDWLXQPSWOAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N4O5S/c1-7-19-32(2,3)35-31(42)36-33(4,5)20-11-8-9-13-26(38)14-10-12-21-43-27-22-28(39)37(30(27)41)23-24-15-17-25(18-16-24)29(40)34-6/h24-25,27H,7-23H2,1-6H3,(H,34,40)(H2,35,36,42).
What are the key properties of N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 622.92 g/mol, XLogP of 5.75, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162781720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).