3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate

C30H48N2O12 — CID 57156949

IUPAC3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCN(CCCOC(=O)C(=O)CC)CCN(CCCOC(=O)C(=O)CC)CCCOC(=O)C(=O)CC
InChIInChI=1S/C30H48N2O12/c1-5-23(33)27(37)41-19-9-13-31(14-10-20-42-28(38)24(34)6-2)17-18-32(15-11-21-43-29(39)25(35)7-3)16-12-22-44-30(40)26(36)8-4/h5-22H2,1-4H3
InChIKeyRQXLLWWHKSKQCH-UHFFFAOYSA-N
MW628.72 g/mol
LogP1.24
Rot. Bonds27

About 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate

3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate (PubChem CID 57156949) has the molecular formula C30H48N2O12 and a molecular weight of 628.72 g/mol. Its IUPAC name is 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate.

Molecular Properties

Compound Name3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
PubChem CID57156949
Molecular FormulaC30H48N2O12
Molecular Weight628.72 g/mol
Exact Mass628.32
IUPAC Name3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCN(CCCOC(=O)C(=O)CC)CCN(CCCOC(=O)C(=O)CC)CCCOC(=O)C(=O)CC
InChIInChI=1S/C30H48N2O12/c1-5-23(33)27(37)41-19-9-13-31(14-10-20-42-28(38)24(34)6-2)17-18-32(15-11-21-43-29(39)25(35)7-3)16-12-22-44-30(40)26(36)8-4/h5-22H2,1-4H3
InChIKeyRQXLLWWHKSKQCH-UHFFFAOYSA-N
XLogP1.24
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate with MolForge

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Related Compounds

3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
CID 57281890
3-formyloxypropyl 2-oxobutanoate
CID 57154513
dibutyl 2,5-dioxohexanedioate
CID 90415648
bis[3-(diethylamino)propyl] carbonate
CID 18944359
3-(diethylamino)propyl 2-methylbut-2-enoate
CID 150789406
3-[bis(2-hydroxyethyl)amino]propyl 2-methylprop-2-enoate
CID 20603675
butyl 3-bromo-2-oxopropanoate
CID 23332070
3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate
CID 57057303
2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid
CID 56997764
hexadecyl 2-oxooctanoate
CID 145051782
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
3-[ethyl(2-hydroxyethyl)amino]propyl 2-methylprop-2-enoate
CID 87217880

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate?
The IUPAC name of 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate (CID 57156949) is 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate.
What is the SMILES notation for 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate?
The canonical SMILES for 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate is CCC(=O)C(=O)OCCCN(CCCOC(=O)C(=O)CC)CCN(CCCOC(=O)C(=O)CC)CCCOC(=O)C(=O)CC.
What is the InChIKey of 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate?
The InChIKey is RQXLLWWHKSKQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O12/c1-5-23(33)27(37)41-19-9-13-31(14-10-20-42-28(38)24(34)6-2)17-18-32(15-11-21-43-29(39)25(35)7-3)16-12-22-44-30(40)26(36)8-4/h5-22H2,1-4H3.
What are the key properties of 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate?
3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate has a molecular weight of 628.72 g/mol, XLogP of 1.24, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate is sourced from PubChem (CID 57156949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).