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

C30H49N9O10 — CID 89425550

IUPAC3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide
SMILESCCOC(C)C(=O)NC(CC(=O)NC(C)NC(=O)CCN1C(=O)CC(NC)C1=O)CC(=O)NC(C)NC(=O)CCN1C(=O)CC(NC)C1=O
InChIInChI=1S/C30H49N9O10/c1-7-49-16(2)28(46)37-19(12-24(42)35-17(3)33-22(40)8-10-38-26(44)14-20(31-5)29(38)47)13-25(43)36-18(4)34-23(41)9-11-39-27(45)15-21(32-6)30(39)48/h16-21,31-32H,7-15H2,1-6H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)(H,37,46)
InChIKeySDSZNZKIRHOYII-UHFFFAOYSA-N
MW695.78 g/mol
LogP-3.69
Rot. Bonds20

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

3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide (PubChem CID 89425550) has the molecular formula C30H49N9O10 and a molecular weight of 695.78 g/mol. Its IUPAC name is 3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide.

Molecular Properties

Compound Name3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide
PubChem CID89425550
Molecular FormulaC30H49N9O10
Molecular Weight695.78 g/mol
Exact Mass695.36
IUPAC Name3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide
SMILESCCOC(C)C(=O)NC(CC(=O)NC(C)NC(=O)CCN1C(=O)CC(NC)C1=O)CC(=O)NC(C)NC(=O)CCN1C(=O)CC(NC)C1=O
InChIInChI=1S/C30H49N9O10/c1-7-49-16(2)28(46)37-19(12-24(42)35-17(3)33-22(40)8-10-38-26(44)14-20(31-5)29(38)47)13-25(43)36-18(4)34-23(41)9-11-39-27(45)15-21(32-6)30(39)48/h16-21,31-32H,7-15H2,1-6H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)(H,37,46)
InChIKeySDSZNZKIRHOYII-UHFFFAOYSA-N
XLogP-3.69
TPSA253.55 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.78
LogP ≤ 5-3.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide?
The IUPAC name of 3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide (CID 89425550) is 3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide.
What is the SMILES notation for 3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide?
The canonical SMILES for 3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide is CCOC(C)C(=O)NC(CC(=O)NC(C)NC(=O)CCN1C(=O)CC(NC)C1=O)CC(=O)NC(C)NC(=O)CCN1C(=O)CC(NC)C1=O.
What is the InChIKey of 3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide?
The InChIKey is SDSZNZKIRHOYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N9O10/c1-7-49-16(2)28(46)37-19(12-24(42)35-17(3)33-22(40)8-10-38-26(44)14-20(31-5)29(38)47)13-25(43)36-18(4)34-23(41)9-11-39-27(45)15-21(32-6)30(39)48/h16-21,31-32H,7-15H2,1-6H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)(H,37,46).
What are the key properties of 3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide?
3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide has a molecular weight of 695.78 g/mol, XLogP of -3.69, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxypropanoylamino)-N,N'-bis[1-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide is sourced from PubChem (CID 89425550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).