3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid

C23H31I3N4O12 — CID 151425564

IUPAC3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid
SMILESCN(CC(O)CO)C(=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(C(=O)CC(=O)O)C(=O)N(C)CC(O)CO)c1I
InChIInChI=1S/C23H31I3N4O12/c1-28(5-11(35)8-32)22(41)16-17(24)15(21(40)27-4-10(34)7-31)18(25)20(19(16)26)30(13(37)3-14(38)39)23(42)29(2)6-12(36)9-33/h10-12,31-36H,3-9H2,1-2H3,(H,27,40)(H,38,39)
InChIKeyPBLBVSSPCLSHHS-UHFFFAOYSA-N
MW936.23 g/mol
LogP-1.78
Rot. Bonds14

About 3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid

3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid (PubChem CID 151425564) has the molecular formula C23H31I3N4O12 and a molecular weight of 936.23 g/mol. Its IUPAC name is 3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid
PubChem CID151425564
Molecular FormulaC23H31I3N4O12
Molecular Weight936.23 g/mol
Exact Mass935.91
IUPAC Name3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid
SMILESCN(CC(O)CO)C(=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(C(=O)CC(=O)O)C(=O)N(C)CC(O)CO)c1I
InChIInChI=1S/C23H31I3N4O12/c1-28(5-11(35)8-32)22(41)16-17(24)15(21(40)27-4-10(34)7-31)18(25)20(19(16)26)30(13(37)3-14(38)39)23(42)29(2)6-12(36)9-33/h10-12,31-36H,3-9H2,1-2H3,(H,27,40)(H,38,39)
InChIKeyPBLBVSSPCLSHHS-UHFFFAOYSA-N
XLogP-1.78
TPSA248.71 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.23
LogP ≤ 5-1.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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 3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid (CID 151425564) is 3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid is CN(CC(O)CO)C(=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(C(=O)CC(=O)O)C(=O)N(C)CC(O)CO)c1I.
What is the InChIKey of 3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid?
The InChIKey is PBLBVSSPCLSHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31I3N4O12/c1-28(5-11(35)8-32)22(41)16-17(24)15(21(40)27-4-10(34)7-31)18(25)20(19(16)26)30(13(37)3-14(38)39)23(42)29(2)6-12(36)9-33/h10-12,31-36H,3-9H2,1-2H3,(H,27,40)(H,38,39).
What are the key properties of 3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid?
3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid has a molecular weight of 936.23 g/mol, XLogP of -1.78, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid is sourced from PubChem (CID 151425564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).