3-(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]pentanediamide

C30H49N9O10 — CID 58340889

IUPAC3-(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]pentanediamide
SMILESCCOC(C)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)CC(NC)C1=O)CC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(NC)C1=O
InChIInChI=1S/C30H49N9O10/c1-7-49-17(3)28(46)37-19(12-23(41)34-10-9-33-22(40)8-11-38-25(43)14-20(31-5)29(38)47)13-24(42)35-18(4)36-27(45)16(2)39-26(44)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,36,45)(H,37,46)
InChIKeyMAELNZJSMSWRPG-UHFFFAOYSA-N
MW695.77 g/mol
LogP-4.04
Rot. Bonds20

About 3-(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]pentanediamide

3-(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]pentanediamide (PubChem CID 58340889) has the molecular formula C30H49N9O10 and a molecular weight of 695.77 g/mol. Its IUPAC name is 3-(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]pentanediamide.

Molecular Properties

Compound Name3-(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]pentanediamide
PubChem CID58340889
Molecular FormulaC30H49N9O10
Molecular Weight695.77 g/mol
Exact Mass695.36
IUPAC Name3-(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]pentanediamide
SMILESCCOC(C)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)CC(NC)C1=O)CC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(NC)C1=O
InChIInChI=1S/C30H49N9O10/c1-7-49-17(3)28(46)37-19(12-23(41)34-10-9-33-22(40)8-11-38-25(43)14-20(31-5)29(38)47)13-24(42)35-18(4)36-27(45)16(2)39-26(44)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,36,45)(H,37,46)
InChIKeyMAELNZJSMSWRPG-UHFFFAOYSA-N
XLogP-4.04
TPSA253.55 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 5-4.04
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 3-(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]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(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]pentanediamide?
The IUPAC name of 3-(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]pentanediamide (CID 58340889) is 3-(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]pentanediamide.
What is the SMILES notation for 3-(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]pentanediamide?
The canonical SMILES for 3-(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]pentanediamide is CCOC(C)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)CC(NC)C1=O)CC(=O)NC(C)NC(=O)C(C)N1C(=O)CC(NC)C1=O.
What is the InChIKey of 3-(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]pentanediamide?
The InChIKey is MAELNZJSMSWRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N9O10/c1-7-49-17(3)28(46)37-19(12-23(41)34-10-9-33-22(40)8-11-38-25(43)14-20(31-5)29(38)47)13-24(42)35-18(4)36-27(45)16(2)39-26(44)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,36,45)(H,37,46).
What are the key properties of 3-(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]pentanediamide?
3-(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]pentanediamide has a molecular weight of 695.77 g/mol, XLogP of -4.04, 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-[1-[2-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]-N'-[2-[3-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethyl]pentanediamide is sourced from PubChem (CID 58340889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).