2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide

C31H51N5O8 — CID 177058128

IUPAC2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide
SMILESCCC(C)(C)OCC(C)(C)NC(=O)C(CCCCNC(=O)CCN1C(=O)CC(C)C1=O)NC(=O)CCN1C(=O)CC(C)C1=O
InChIInChI=1S/C31H51N5O8/c1-8-31(6,7)44-19-30(4,5)34-27(41)22(33-24(38)13-16-36-26(40)18-21(3)29(36)43)11-9-10-14-32-23(37)12-15-35-25(39)17-20(2)28(35)42/h20-22H,8-19H2,1-7H3,(H,32,37)(H,33,38)(H,34,41)
InChIKeyKKYOFRNCSPCAJC-UHFFFAOYSA-N
MW621.78 g/mol
LogP1.43
Rot. Bonds18

About 2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide

2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide (PubChem CID 177058128) has the molecular formula C31H51N5O8 and a molecular weight of 621.78 g/mol. Its IUPAC name is 2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide.

Molecular Properties

Compound Name2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide
PubChem CID177058128
Molecular FormulaC31H51N5O8
Molecular Weight621.78 g/mol
Exact Mass621.37
IUPAC Name2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide
SMILESCCC(C)(C)OCC(C)(C)NC(=O)C(CCCCNC(=O)CCN1C(=O)CC(C)C1=O)NC(=O)CCN1C(=O)CC(C)C1=O
InChIInChI=1S/C31H51N5O8/c1-8-31(6,7)44-19-30(4,5)34-27(41)22(33-24(38)13-16-36-26(40)18-21(3)29(36)43)11-9-10-14-32-23(37)12-15-35-25(39)17-20(2)28(35)42/h20-22H,8-19H2,1-7H3,(H,32,37)(H,33,38)(H,34,41)
InChIKeyKKYOFRNCSPCAJC-UHFFFAOYSA-N
XLogP1.43
TPSA171.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.78
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide?
The IUPAC name of 2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide (CID 177058128) is 2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide.
What is the SMILES notation for 2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide?
The canonical SMILES for 2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide is CCC(C)(C)OCC(C)(C)NC(=O)C(CCCCNC(=O)CCN1C(=O)CC(C)C1=O)NC(=O)CCN1C(=O)CC(C)C1=O.
What is the InChIKey of 2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide?
The InChIKey is KKYOFRNCSPCAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N5O8/c1-8-31(6,7)44-19-30(4,5)34-27(41)22(33-24(38)13-16-36-26(40)18-21(3)29(36)43)11-9-10-14-32-23(37)12-15-35-25(39)17-20(2)28(35)42/h20-22H,8-19H2,1-7H3,(H,32,37)(H,33,38)(H,34,41).
What are the key properties of 2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide?
2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide has a molecular weight of 621.78 g/mol, XLogP of 1.43, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide is sourced from PubChem (CID 177058128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).