1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate

C69H124N6O22 — CID 89411088

IUPAC1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)CN(CC(C)O)C(=O)CCC(=O)OC(C)CN(CC(C)OC(=O)CCC(=O)N(CC(C)C)CC(C)O)C(=O)CCC(=O)N(CC(C)OC(=O)CCC(=O)N(CC(C)O)CC(C)O)CC(C)OC(=O)CCC(=O)N(CC(C)O)CC(C)O
InChIInChI=1S/C69H124N6O22/c1-15-16-17-18-19-20-21-22-23-24-65(88)93-54(10)42-73(41-53(9)81)64(87)30-34-69(92)97-58(14)46-74(43-55(11)94-66(89)31-27-61(84)70(35-47(2)3)36-48(4)76)59(82)25-26-60(83)75(44-56(12)95-67(90)32-28-62(85)71(37-49(5)77)38-50(6)78)45-57(13)96-68(91)33-29-63(86)72(39-51(7)79)40-52(8)80/h47-58,76-81H,15-46H2,1-14H3
InChIKeyHYLFCZKNZFPSDA-UHFFFAOYSA-N
MW1389.77 g/mol
LogP4.38
Rot. Bonds54

About 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate

1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate (PubChem CID 89411088) has the molecular formula C69H124N6O22 and a molecular weight of 1389.77 g/mol. Its IUPAC name is 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate.

Molecular Properties

Compound Name1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate
PubChem CID89411088
Molecular FormulaC69H124N6O22
Molecular Weight1389.77 g/mol
Exact Mass1388.88
IUPAC Name1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)CN(CC(C)O)C(=O)CCC(=O)OC(C)CN(CC(C)OC(=O)CCC(=O)N(CC(C)C)CC(C)O)C(=O)CCC(=O)N(CC(C)OC(=O)CCC(=O)N(CC(C)O)CC(C)O)CC(C)OC(=O)CCC(=O)N(CC(C)O)CC(C)O
InChIInChI=1S/C69H124N6O22/c1-15-16-17-18-19-20-21-22-23-24-65(88)93-54(10)42-73(41-53(9)81)64(87)30-34-69(92)97-58(14)46-74(43-55(11)94-66(89)31-27-61(84)70(35-47(2)3)36-48(4)76)59(82)25-26-60(83)75(44-56(12)95-67(90)32-28-62(85)71(37-49(5)77)38-50(6)78)45-57(13)96-68(91)33-29-63(86)72(39-51(7)79)40-52(8)80/h47-58,76-81H,15-46H2,1-14H3
InChIKeyHYLFCZKNZFPSDA-UHFFFAOYSA-N
XLogP4.38
TPSA374.74 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds54
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.77
LogP ≤ 54.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate with MolForge

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Related Compounds

N,N-bis(2-hydroxypropyl)docosanamide
CID 102118847
1-(dimethylamino)propan-2-yl decanoate
CID 25190133
N,N-bis(2-hydroxypropyl)-16-methylheptadecanamide
CID 90111514
5-hydroxyhexan-2-yl decanoate
CID 170848666
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
dihydroxymethyl nonanoate
CID 118275765
octatriacontan-2-yl dodecanoate
CID 174214599
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
1-hydroxypropan-2-yl henicosanoate
CID 102118706

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate?
The IUPAC name of 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate (CID 89411088) is 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate.
What is the SMILES notation for 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate?
The canonical SMILES for 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate is CCCCCCCCCCCC(=O)OC(C)CN(CC(C)O)C(=O)CCC(=O)OC(C)CN(CC(C)OC(=O)CCC(=O)N(CC(C)C)CC(C)O)C(=O)CCC(=O)N(CC(C)OC(=O)CCC(=O)N(CC(C)O)CC(C)O)CC(C)OC(=O)CCC(=O)N(CC(C)O)CC(C)O.
What is the InChIKey of 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate?
The InChIKey is HYLFCZKNZFPSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H124N6O22/c1-15-16-17-18-19-20-21-22-23-24-65(88)93-54(10)42-73(41-53(9)81)64(87)30-34-69(92)97-58(14)46-74(43-55(11)94-66(89)31-27-61(84)70(35-47(2)3)36-48(4)76)59(82)25-26-60(83)75(44-56(12)95-67(90)32-28-62(85)71(37-49(5)77)38-50(6)78)45-57(13)96-68(91)33-29-63(86)72(39-51(7)79)40-52(8)80/h47-58,76-81H,15-46H2,1-14H3.
What are the key properties of 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate?
1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate has a molecular weight of 1389.77 g/mol, XLogP of 4.38, 54 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-[[4-[bis[2-[4-[bis(2-hydroxypropyl)amino]-4-oxobutanoyl]oxypropyl]amino]-4-oxobutanoyl]-[2-[4-[2-hydroxypropyl(2-methylpropyl)amino]-4-oxobutanoyl]oxypropyl]amino]propan-2-yloxy]-4-oxobutanoyl]-(2-hydroxypropyl)amino]propan-2-yl dodecanoate is sourced from PubChem (CID 89411088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).