3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate

C21H36N2O11 — CID 58922174

IUPAC3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate
SMILESCOCCCOC(=O)NCCCOC(=O)COCC(=O)OCCN(CCOC(C)=O)CC(C)=O
InChIInChI=1S/C21H36N2O11/c1-17(24)14-23(7-12-31-18(2)25)8-13-33-20(27)16-30-15-19(26)32-10-4-6-22-21(28)34-11-5-9-29-3/h4-16H2,1-3H3,(H,22,28)
InChIKeyGMCMWYPRTZBGJO-UHFFFAOYSA-N
MW492.52 g/mol
LogP-0.30
Rot. Bonds20

About 3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate

3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate (PubChem CID 58922174) has the molecular formula C21H36N2O11 and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate.

Molecular Properties

Compound Name3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate
PubChem CID58922174
Molecular FormulaC21H36N2O11
Molecular Weight492.52 g/mol
Exact Mass492.23
IUPAC Name3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate
SMILESCOCCCOC(=O)NCCCOC(=O)COCC(=O)OCCN(CCOC(C)=O)CC(C)=O
InChIInChI=1S/C21H36N2O11/c1-17(24)14-23(7-12-31-18(2)25)8-13-33-20(27)16-30-15-19(26)32-10-4-6-22-21(28)34-11-5-9-29-3/h4-16H2,1-3H3,(H,22,28)
InChIKeyGMCMWYPRTZBGJO-UHFFFAOYSA-N
XLogP-0.30
TPSA156.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate?
The IUPAC name of 3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate (CID 58922174) is 3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate.
What is the SMILES notation for 3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate?
The canonical SMILES for 3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate is COCCCOC(=O)NCCCOC(=O)COCC(=O)OCCN(CCOC(C)=O)CC(C)=O.
What is the InChIKey of 3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate?
The InChIKey is GMCMWYPRTZBGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O11/c1-17(24)14-23(7-12-31-18(2)25)8-13-33-20(27)16-30-15-19(26)32-10-4-6-22-21(28)34-11-5-9-29-3/h4-16H2,1-3H3,(H,22,28).
What are the key properties of 3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate?
3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate has a molecular weight of 492.52 g/mol, XLogP of -0.30, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropoxycarbonylamino)propyl 2-[2-[2-[2-acetyloxyethyl(2-oxopropyl)amino]ethoxy]-2-oxoethoxy]acetate is sourced from PubChem (CID 58922174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).