3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate

C31H58N2O12 — CID 57057303

IUPAC3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate
SMILESCCCCOCC(O)CN(CCCOC(=O)C(=O)CC)CCC(O)(O)N(CCCOC(=O)C(=O)CC)CC(O)COCCCC
InChIInChI=1S/C31H58N2O12/c1-5-9-17-42-23-25(34)21-32(14-11-19-44-29(38)27(36)7-3)16-13-31(40,41)33(22-26(35)24-43-18-10-6-2)15-12-20-45-30(39)28(37)8-4/h25-26,34-35,40-41H,5-24H2,1-4H3
InChIKeyYKZDKEAUSFFQGT-UHFFFAOYSA-N
MW650.81 g/mol
LogP0.80
Rot. Bonds30

About 3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate

3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate (PubChem CID 57057303) has the molecular formula C31H58N2O12 and a molecular weight of 650.81 g/mol. Its IUPAC name is 3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate.

Molecular Properties

Compound Name3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate
PubChem CID57057303
Molecular FormulaC31H58N2O12
Molecular Weight650.81 g/mol
Exact Mass650.40
IUPAC Name3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate
SMILESCCCCOCC(O)CN(CCCOC(=O)C(=O)CC)CCC(O)(O)N(CCCOC(=O)C(=O)CC)CC(O)COCCCC
InChIInChI=1S/C31H58N2O12/c1-5-9-17-42-23-25(34)21-32(14-11-19-44-29(38)27(36)7-3)16-13-31(40,41)33(22-26(35)24-43-18-10-6-2)15-12-20-45-30(39)28(37)8-4/h25-26,34-35,40-41H,5-24H2,1-4H3
InChIKeyYKZDKEAUSFFQGT-UHFFFAOYSA-N
XLogP0.80
TPSA192.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]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-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
CID 57281890
1-[bis(3-methylbutyl)amino]-3-butoxypropan-2-ol
CID 107870717
1-[bis(2-methoxyethyl)amino]-3-butoxypropan-2-ol
CID 107263774
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
2-[[(2R)-3-butoxy-2-hydroxypropyl]-(carboxymethyl)amino]acetic acid
CID 124630639
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate
CID 56842597
2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate
CID 99121364
1-(2-methoxyethoxy)-3-[2-methoxyethyl(3-methoxypropyl)amino]propan-2-ol
CID 106991901
(2S)-1-butoxy-3-chloropropan-2-ol
CID 36688277
dibutyl 2,5-dioxohexanedioate
CID 90415648

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate?
The IUPAC name of 3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate (CID 57057303) is 3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate.
What is the SMILES notation for 3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate?
The canonical SMILES for 3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate is CCCCOCC(O)CN(CCCOC(=O)C(=O)CC)CCC(O)(O)N(CCCOC(=O)C(=O)CC)CC(O)COCCCC.
What is the InChIKey of 3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate?
The InChIKey is YKZDKEAUSFFQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N2O12/c1-5-9-17-42-23-25(34)21-32(14-11-19-44-29(38)27(36)7-3)16-13-31(40,41)33(22-26(35)24-43-18-10-6-2)15-12-20-45-30(39)28(37)8-4/h25-26,34-35,40-41H,5-24H2,1-4H3.
What are the key properties of 3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate?
3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate has a molecular weight of 650.81 g/mol, XLogP of 0.80, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butoxy-2-hydroxypropyl)-[3-[(3-butoxy-2-hydroxypropyl)-[3-(2-oxobutanoyloxy)propyl]amino]-3,3-dihydroxypropyl]amino]propyl 2-oxobutanoate is sourced from PubChem (CID 57057303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).