3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide

C28H59N3O4 — CID 175169214

IUPAC3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide
SMILESCCCCCCCCCCCCCCCCCNC(CNC(CC(=O)NO)C(O)CC)C(O)CC
InChIInChI=1S/C28H59N3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-25(27(33)6-3)23-30-24(26(32)5-2)22-28(34)31-35/h24-27,29-30,32-33,35H,4-23H2,1-3H3,(H,31,34)
InChIKeyFHDPRTXWDQTZEN-UHFFFAOYSA-N
MW501.80 g/mol
LogP5.21
Rot. Bonds26

About 3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide

3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide (PubChem CID 175169214) has the molecular formula C28H59N3O4 and a molecular weight of 501.80 g/mol. Its IUPAC name is 3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide.

Molecular Properties

Compound Name3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide
PubChem CID175169214
Molecular FormulaC28H59N3O4
Molecular Weight501.80 g/mol
Exact Mass501.45
IUPAC Name3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide
SMILESCCCCCCCCCCCCCCCCCNC(CNC(CC(=O)NO)C(O)CC)C(O)CC
InChIInChI=1S/C28H59N3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-25(27(33)6-3)23-30-24(26(32)5-2)22-28(34)31-35/h24-27,29-30,32-33,35H,4-23H2,1-3H3,(H,31,34)
InChIKeyFHDPRTXWDQTZEN-UHFFFAOYSA-N
XLogP5.21
TPSA113.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 55.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,4-dihydroxy-3-[[3-hydroxy-2-(pentadecylamino)pentyl]amino]hexanamide
CID 175180875
2-[[2-(hexylamino)-3-hydroxypentyl]amino]-3-hydroxypentanoic acid
CID 175169537
2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid
CID 172725808
3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid
CID 175177952
1-(hexylamino)propan-1-ol
CID 57070645
4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol
CID 88682838
2-amino-1-(pentylamino)ethanol
CID 88684452
2-(tetradecylamino)propane-1,1-diol
CID 174762987
3-amino-1-(hexylamino)propan-1-ol
CID 174419599
(hexadecylamino)methanediol
CID 139772673
(2S)-3-methyl-2-(tetradecylamino)butanamide
CID 54544525
N-[(3R)-2-methylpentan-3-yl]hexan-1-amine
CID 162530079

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide?
The IUPAC name of 3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide (CID 175169214) is 3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide.
What is the SMILES notation for 3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide?
The canonical SMILES for 3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide is CCCCCCCCCCCCCCCCCNC(CNC(CC(=O)NO)C(O)CC)C(O)CC.
What is the InChIKey of 3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide?
The InChIKey is FHDPRTXWDQTZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-25(27(33)6-3)23-30-24(26(32)5-2)22-28(34)31-35/h24-27,29-30,32-33,35H,4-23H2,1-3H3,(H,31,34).
What are the key properties of 3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide?
3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide has a molecular weight of 501.80 g/mol, XLogP of 5.21, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(heptadecylamino)-3-hydroxypentyl]amino]-N,4-dihydroxyhexanamide is sourced from PubChem (CID 175169214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).