N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide

C28H28I6N4O9 — CID 163557900

IUPACN'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide
SMILESCCC(O)CCC(=O)c1c(I)c(NC(=O)CC(=O)Nc2c(I)c(C(N)=O)c(I)c(C(=O)CCC(O)CO)c2I)c(I)c(C(N)=O)c1I
InChIInChI=1S/C28H28I6N4O9/c1-2-9(40)3-5-11(42)15-19(29)17(27(35)46)23(33)25(21(15)31)37-13(44)7-14(45)38-26-22(32)16(12(43)6-4-10(41)8-39)20(30)18(24(26)34)28(36)47/h9-10,39-41H,2-8H2,1H3,(H2,35,46)(H2,36,47)(H,37,44)(H,38,45)
InChIKeyVSRXDNFPZUHVCP-UHFFFAOYSA-N
MW1325.97 g/mol
LogP4.53
Rot. Bonds16

About N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide

N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide (PubChem CID 163557900) has the molecular formula C28H28I6N4O9 and a molecular weight of 1325.97 g/mol. Its IUPAC name is N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide.

Molecular Properties

Compound NameN'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide
PubChem CID163557900
Molecular FormulaC28H28I6N4O9
Molecular Weight1325.97 g/mol
Exact Mass1325.61
IUPAC NameN'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide
SMILESCCC(O)CCC(=O)c1c(I)c(NC(=O)CC(=O)Nc2c(I)c(C(N)=O)c(I)c(C(=O)CCC(O)CO)c2I)c(I)c(C(N)=O)c1I
InChIInChI=1S/C28H28I6N4O9/c1-2-9(40)3-5-11(42)15-19(29)17(27(35)46)23(33)25(21(15)31)37-13(44)7-14(45)38-26-22(32)16(12(43)6-4-10(41)8-39)20(30)18(24(26)34)28(36)47/h9-10,39-41H,2-8H2,1H3,(H2,35,46)(H2,36,47)(H,37,44)(H,38,45)
InChIKeyVSRXDNFPZUHVCP-UHFFFAOYSA-N
XLogP4.53
TPSA239.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001325.97
LogP ≤ 54.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide?
The IUPAC name of N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide (CID 163557900) is N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide.
What is the SMILES notation for N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide?
The canonical SMILES for N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide is CCC(O)CCC(=O)c1c(I)c(NC(=O)CC(=O)Nc2c(I)c(C(N)=O)c(I)c(C(=O)CCC(O)CO)c2I)c(I)c(C(N)=O)c1I.
What is the InChIKey of N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide?
The InChIKey is VSRXDNFPZUHVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28I6N4O9/c1-2-9(40)3-5-11(42)15-19(29)17(27(35)46)23(33)25(21(15)31)37-13(44)7-14(45)38-26-22(32)16(12(43)6-4-10(41)8-39)20(30)18(24(26)34)28(36)47/h9-10,39-41H,2-8H2,1H3,(H2,35,46)(H2,36,47)(H,37,44)(H,38,45).
What are the key properties of N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide?
N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide has a molecular weight of 1325.97 g/mol, XLogP of 4.53, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-carbamoyl-5-(4,5-dihydroxypentanoyl)-2,4,6-triiodophenyl]-N-[3-carbamoyl-5-(4-hydroxyhexanoyl)-2,4,6-triiodophenyl]propanediamide is sourced from PubChem (CID 163557900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).