3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate

C31H50N2O18 — CID 57281890

IUPAC3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCN(CCCOC(=O)C(=O)CC)C(O)(O)C(O)(O)C(O)(O)N(CCCOC(=O)C(=O)CC)CCCOC(=O)C(=O)CC
InChIInChI=1S/C31H50N2O18/c1-5-21(34)25(38)48-17-9-13-32(14-10-18-49-26(39)22(35)6-2)30(44,45)29(42,43)31(46,47)33(15-11-19-50-27(40)23(36)7-3)16-12-20-51-28(41)24(37)8-4/h42-47H,5-20H2,1-4H3
InChIKeyYOTHAZDMOZLBNB-UHFFFAOYSA-N
MW738.74 g/mol
LogP-2.80
Rot. Bonds28

About 3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate

3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate (PubChem CID 57281890) has the molecular formula C31H50N2O18 and a molecular weight of 738.74 g/mol. Its IUPAC name is 3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate.

Molecular Properties

Compound Name3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
PubChem CID57281890
Molecular FormulaC31H50N2O18
Molecular Weight738.74 g/mol
Exact Mass738.31
IUPAC Name3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCN(CCCOC(=O)C(=O)CC)C(O)(O)C(O)(O)C(O)(O)N(CCCOC(=O)C(=O)CC)CCCOC(=O)C(=O)CC
InChIInChI=1S/C31H50N2O18/c1-5-21(34)25(38)48-17-9-13-32(14-10-18-49-26(39)22(35)6-2)30(44,45)29(42,43)31(46,47)33(15-11-19-50-27(40)23(36)7-3)16-12-20-51-28(41)24(37)8-4/h42-47H,5-20H2,1-4H3
InChIKeyYOTHAZDMOZLBNB-UHFFFAOYSA-N
XLogP-2.80
TPSA301.34 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.74
LogP ≤ 5-2.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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

Analyze 3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate with MolForge

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Related Compounds

3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
CID 57156949
3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate
CID 57057303
3-formyloxypropyl 2-oxobutanoate
CID 57154513
dibutyl 2,5-dioxohexanedioate
CID 90415648
2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid
CID 56997764
hexadecyl 2-oxooctanoate
CID 145051782
3-[1,3,6-trihydroxy-4,5-bis[3-(2-oxobutanoyloxy)propoxy]hexan-2-yl]oxypropyl 2-oxobutanoate
CID 57034283
butyl 3-bromo-2-oxopropanoate
CID 23332070
3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate
CID 56987618
3-[di(propan-2-yl)amino]propyl carbamate
CID 175431360
dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium
CID 57154510
3-(diethylamino)propyl 2-methylbut-2-enoate
CID 150789406

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate?
The IUPAC name of 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) is 3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate.
What is the SMILES notation for 3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate?
The canonical SMILES for 3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate is CCC(=O)C(=O)OCCCN(CCCOC(=O)C(=O)CC)C(O)(O)C(O)(O)C(O)(O)N(CCCOC(=O)C(=O)CC)CCCOC(=O)C(=O)CC.
What is the InChIKey of 3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate?
The InChIKey is YOTHAZDMOZLBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O18/c1-5-21(34)25(38)48-17-9-13-32(14-10-18-49-26(39)22(35)6-2)30(44,45)29(42,43)31(46,47)33(15-11-19-50-27(40)23(36)7-3)16-12-20-51-28(41)24(37)8-4/h42-47H,5-20H2,1-4H3.
What are the key properties of 3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate?
3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate has a molecular weight of 738.74 g/mol, XLogP of -2.80, 28 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate is sourced from PubChem (CID 57281890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).