3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)

C38H54I6N6O18 — CID 23620992

IUPAC3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
SMILESCNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H20I6N4O8.2C7H17NO5/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1
InChIKeyHOBKVSAGFBYKRQ-VRWDCWMNSA-N
MW1644.30 g/mol
LogP-1.15
Rot. Bonds23

About 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)

3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) (PubChem CID 23620992) has the molecular formula C38H54I6N6O18 and a molecular weight of 1644.30 g/mol. Its IUPAC name is 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol).

Molecular Properties

Compound Name3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
PubChem CID23620992
Molecular FormulaC38H54I6N6O18
Molecular Weight1644.30 g/mol
Exact Mass1643.78
IUPAC Name3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
SMILESCNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H20I6N4O8.2C7H17NO5/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1
InChIKeyHOBKVSAGFBYKRQ-VRWDCWMNSA-N
XLogP-1.15
TPSA417.36 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.30
LogP ≤ 5-1.15
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
The IUPAC name of 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) (CID 23620992) is 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol).
What is the SMILES notation for 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
The canonical SMILES for 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) is CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
The InChIKey is HOBKVSAGFBYKRQ-VRWDCWMNSA-N. The full InChI is InChI=1S/C24H20I6N4O8.2C7H17NO5/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1.
What are the key properties of 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) has a molecular weight of 1644.30 g/mol, XLogP of -1.15, 23 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) is sourced from PubChem (CID 23620992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).