2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide

C29H47N9O10 — CID 88591091

IUPAC2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide
SMILESCCOC(C)C(=O)NC(CC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(NC)C1=O)C(=O)NCCNC(=O)CCN1C(=O)CC(NC)C1=O
InChIInChI=1S/C29H47N9O10/c1-7-48-16(3)26(44)36-18(27(45)33-10-9-32-21(39)8-11-37-23(41)13-19(30-5)28(37)46)12-22(40)34-17(4)35-25(43)15(2)38-24(42)14-20(31-6)29(38)47/h15-20,30-31H,7-14H2,1-6H3,(H,32,39)(H,33,45)(H,34,40)(H,35,43)(H,36,44)
InChIKeyLPYJWWDECJBKIS-UHFFFAOYSA-N
MW681.75 g/mol
LogP-4.43
Rot. Bonds19

About 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide

2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide (PubChem CID 88591091) has the molecular formula C29H47N9O10 and a molecular weight of 681.75 g/mol. Its IUPAC name is 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide.

Molecular Properties

Compound Name2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide
PubChem CID88591091
Molecular FormulaC29H47N9O10
Molecular Weight681.75 g/mol
Exact Mass681.34
IUPAC Name2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide
SMILESCCOC(C)C(=O)NC(CC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(NC)C1=O)C(=O)NCCNC(=O)CCN1C(=O)CC(NC)C1=O
InChIInChI=1S/C29H47N9O10/c1-7-48-16(3)26(44)36-18(27(45)33-10-9-32-21(39)8-11-37-23(41)13-19(30-5)28(37)46)12-22(40)34-17(4)35-25(43)15(2)38-24(42)14-20(31-6)29(38)47/h15-20,30-31H,7-14H2,1-6H3,(H,32,39)(H,33,45)(H,34,40)(H,35,43)(H,36,44)
InChIKeyLPYJWWDECJBKIS-UHFFFAOYSA-N
XLogP-4.43
TPSA253.55 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 5-4.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide?
The IUPAC name of 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide (CID 88591091) is 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide.
What is the SMILES notation for 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide?
The canonical SMILES for 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide is CCOC(C)C(=O)NC(CC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(NC)C1=O)C(=O)NCCNC(=O)CCN1C(=O)CC(NC)C1=O.
What is the InChIKey of 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide?
The InChIKey is LPYJWWDECJBKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N9O10/c1-7-48-16(3)26(44)36-18(27(45)33-10-9-32-21(39)8-11-37-23(41)13-19(30-5)28(37)46)12-22(40)34-17(4)35-25(43)15(2)38-24(42)14-20(31-6)29(38)47/h15-20,30-31H,7-14H2,1-6H3,(H,32,39)(H,33,45)(H,34,40)(H,35,43)(H,36,44).
What are the key properties of 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide?
2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide has a molecular weight of 681.75 g/mol, XLogP of -4.43, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxypropanoylamino)-N'-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]butanediamide is sourced from PubChem (CID 88591091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).