(2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide

C36H52I6N2O4 — CID 10418975

IUPAC(2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide
SMILESO=C(NCCCCCCCCCCCOc1c(I)cc(I)cc1I)[C@H](CO)NCCCCCCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C36H52I6N2O4/c37-27-22-29(39)34(30(40)23-27)47-20-16-12-8-4-1-2-7-11-15-19-44-36(46)33(26-45)43-18-14-10-6-3-5-9-13-17-21-48-35-31(41)24-28(38)25-32(35)42/h22-25,33,43,45H,1-21,26H2,(H,44,46)/t33-/m0/s1
InChIKeyYIILQZSHRXYVSJ-XIFFEERXSA-N
MW1338.25 g/mol
LogP11.47
Rot. Bonds28

About (2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide

(2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide (PubChem CID 10418975) has the molecular formula C36H52I6N2O4 and a molecular weight of 1338.25 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide
PubChem CID10418975
Molecular FormulaC36H52I6N2O4
Molecular Weight1338.25 g/mol
Exact Mass1337.82
IUPAC Name(2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide
SMILESO=C(NCCCCCCCCCCCOc1c(I)cc(I)cc1I)[C@H](CO)NCCCCCCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C36H52I6N2O4/c37-27-22-29(39)34(30(40)23-27)47-20-16-12-8-4-1-2-7-11-15-19-44-36(46)33(26-45)43-18-14-10-6-3-5-9-13-17-21-48-35-31(41)24-28(38)25-32(35)42/h22-25,33,43,45H,1-21,26H2,(H,44,46)/t33-/m0/s1
InChIKeyYIILQZSHRXYVSJ-XIFFEERXSA-N
XLogP11.47
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.25
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-(2,4,6-triiodophenoxy)hexadecanoic acid
CID 22939823
7-(2,4,6-triiodophenoxy)heptanoic acid
CID 22939822
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate
CID 11491893
[2-oxo-3-[3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoyl]oxypropyl] 3-oxo-3-[2-(2,4,6-triiodophenoxy)ethylamino]propanoate
CID 58957587
3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-N-tetradecylpropanamide
CID 56661018
2-methyl-N-[2-(2,4,6-triiodophenoxy)ethyl]propan-2-amine
CID 63551677
1,3,5-triiodo-2-[2-[2-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 18987005
tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate
CID 175686691
2-(2,4,6-triiodophenoxy)acetohydrazide
CID 63576981
2-(4-aminobutylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 13050885
(2R)-2-amino-3-hydroxy-N-octylpropanamide
CID 82675053

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide?
The IUPAC name of (2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide (CID 10418975) is (2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide.
What is the SMILES notation for (2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide?
The canonical SMILES for (2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide is O=C(NCCCCCCCCCCCOc1c(I)cc(I)cc1I)[C@H](CO)NCCCCCCCCCCOc1c(I)cc(I)cc1I.
What is the InChIKey of (2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide?
The InChIKey is YIILQZSHRXYVSJ-XIFFEERXSA-N. The full InChI is InChI=1S/C36H52I6N2O4/c37-27-22-29(39)34(30(40)23-27)47-20-16-12-8-4-1-2-7-11-15-19-44-36(46)33(26-45)43-18-14-10-6-3-5-9-13-17-21-48-35-31(41)24-28(38)25-32(35)42/h22-25,33,43,45H,1-21,26H2,(H,44,46)/t33-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide?
(2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide has a molecular weight of 1338.25 g/mol, XLogP of 11.47, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[10-(2,4,6-triiodophenoxy)decylamino]-N-[11-(2,4,6-triiodophenoxy)undecyl]propanamide is sourced from PubChem (CID 10418975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).