3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid

C30H32I6N4O10 — CID 22754098

IUPAC3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid
SMILESCC(C)(CO)NC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC(C)(C)CO)c2I)c(I)c(C(=O)O)c1I
InChIInChI=1S/C30H32I6N4O10/c1-29(2,9-41)39-25(45)13-17(31)15(27(47)48)21(35)23(19(13)33)37-11(43)7-5-6-8-12(44)38-24-20(34)14(26(46)40-30(3,4)10-42)18(32)16(22(24)36)28(49)50/h41-42H,5-10H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H,47,48)(H,49,50)
InChIKeyXZZJOHPTPMVLGT-UHFFFAOYSA-N
MW1370.03 g/mol
LogP5.85
Rot. Bonds15

About 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid

3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid (PubChem CID 22754098) has the molecular formula C30H32I6N4O10 and a molecular weight of 1370.03 g/mol. Its IUPAC name is 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid
PubChem CID22754098
Molecular FormulaC30H32I6N4O10
Molecular Weight1370.03 g/mol
Exact Mass1369.64
IUPAC Name3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid
SMILESCC(C)(CO)NC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC(C)(C)CO)c2I)c(I)c(C(=O)O)c1I
InChIInChI=1S/C30H32I6N4O10/c1-29(2,9-41)39-25(45)13-17(31)15(27(47)48)21(35)23(19(13)33)37-11(43)7-5-6-8-12(44)38-24-20(34)14(26(46)40-30(3,4)10-42)18(32)16(22(24)36)28(49)50/h41-42H,5-10H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H,47,48)(H,49,50)
InChIKeyXZZJOHPTPMVLGT-UHFFFAOYSA-N
XLogP5.85
TPSA231.46 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.03
LogP ≤ 55.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid with MolForge

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Related Compounds

5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
CID 151786236
5-(3-aminopropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 20575081
7-amino-N-(1-hydroxy-2-methylpropan-2-yl)heptanamide
CID 43500036
3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 86738701
N-(1-hydroxy-2-methylpropan-2-yl)dodecanamide
CID 13410459
3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid
CID 22754099
sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
CID 173440381
3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
CID 170996933
5-(1,1-dimethoxyethylamino)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 175542639
2,4,6-trifluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 65100569
3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid
CID 160648697
2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride
CID 58140419

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid (CID 22754098) is 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid is CC(C)(CO)NC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC(C)(C)CO)c2I)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid?
The InChIKey is XZZJOHPTPMVLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32I6N4O10/c1-29(2,9-41)39-25(45)13-17(31)15(27(47)48)21(35)23(19(13)33)37-11(43)7-5-6-8-12(44)38-24-20(34)14(26(46)40-30(3,4)10-42)18(32)16(22(24)36)28(49)50/h41-42H,5-10H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H,47,48)(H,49,50).
What are the key properties of 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid?
3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid has a molecular weight of 1370.03 g/mol, XLogP of 5.85, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-carboxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 22754098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).