(2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine

C81H164N2O4 — CID 23657713

IUPAC(2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CCO[C@H](CN)COCCCCCCCCCCCCCCC[C@@H]1CC[C@H](CCCCCCCCCCCCCCCOC[C@@H](CN)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C81H164N2O4/c1-70(2)43-37-45-72(5)47-39-49-74(7)51-41-53-76(9)59-63-86-80(66-82)68-84-61-35-31-27-23-19-15-11-13-17-21-25-29-33-55-78-57-58-79(65-78)56-34-30-26-22-18-14-12-16-20-24-28-32-36-62-85-69-81(67-83)87-64-60-77(10)54-42-52-75(8)50-40-48-73(6)46-38-44-71(3)4/h70-81H,11-69,82-83H2,1-10H3/t72-,73-,74-,75-,76?,77?,78-,79+,80-,81-/m1/s1
InChIKeyYWLRGGIBHROIJK-QEOPTCRESA-N
MW1230.21 g/mol
LogP24.98
Rot. Bonds70

About (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine

(2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine (PubChem CID 23657713) has the molecular formula C81H164N2O4 and a molecular weight of 1230.21 g/mol. Its IUPAC name is (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine.

Molecular Properties

Compound Name(2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine
PubChem CID23657713
Molecular FormulaC81H164N2O4
Molecular Weight1230.21 g/mol
Exact Mass1229.27
IUPAC Name(2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CCO[C@H](CN)COCCCCCCCCCCCCCCC[C@@H]1CC[C@H](CCCCCCCCCCCCCCCOC[C@@H](CN)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C81H164N2O4/c1-70(2)43-37-45-72(5)47-39-49-74(7)51-41-53-76(9)59-63-86-80(66-82)68-84-61-35-31-27-23-19-15-11-13-17-21-25-29-33-55-78-57-58-79(65-78)56-34-30-26-22-18-14-12-16-20-24-28-32-36-62-85-69-81(67-83)87-64-60-77(10)54-42-52-75(8)50-40-48-73(6)46-38-44-71(3)4/h70-81H,11-69,82-83H2,1-10H3/t72-,73-,74-,75-,76?,77?,78-,79+,80-,81-/m1/s1
InChIKeyYWLRGGIBHROIJK-QEOPTCRESA-N
XLogP24.98
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds70
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.21
LogP ≤ 524.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine with MolForge

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Related Compounds

2-[hydroxy-[(2S)-3-[15-[(1R,3S)-3-[15-[(2S)-3-[hydroxy-oxido-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxy-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphaniumyl]oxyethyl-trimethylazanium
CID 101379172
(2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine
CID 132540830
2-ethoxy-3-(4-methylpentoxy)propan-1-amine
CID 63070823
3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682
3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
CID 168868394
1-[3-[2-[2-[2-[2-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]-3,7,11,15-tetramethylhexadecane
CID 102516230
3-(2-cyclopropylethoxy)-2-ethoxypropan-1-amine
CID 106200247
(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
CID 42626536
(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
CID 54669600

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine?
The IUPAC name of (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine (CID 23657713) is (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine.
What is the SMILES notation for (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine?
The canonical SMILES for (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CCO[C@H](CN)COCCCCCCCCCCCCCCC[C@@H]1CC[C@H](CCCCCCCCCCCCCCCOC[C@@H](CN)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1.
What is the InChIKey of (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine?
The InChIKey is YWLRGGIBHROIJK-QEOPTCRESA-N. The full InChI is InChI=1S/C81H164N2O4/c1-70(2)43-37-45-72(5)47-39-49-74(7)51-41-53-76(9)59-63-86-80(66-82)68-84-61-35-31-27-23-19-15-11-13-17-21-25-29-33-55-78-57-58-79(65-78)56-34-30-26-22-18-14-12-16-20-24-28-32-36-62-85-69-81(67-83)87-64-60-77(10)54-42-52-75(8)50-40-48-73(6)46-38-44-71(3)4/h70-81H,11-69,82-83H2,1-10H3/t72-,73-,74-,75-,76?,77?,78-,79+,80-,81-/m1/s1.
What are the key properties of (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine?
(2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine has a molecular weight of 1230.21 g/mol, XLogP of 24.98, 70 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine is sourced from PubChem (CID 23657713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).