tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

C50H74N8O8 — CID 131726710

IUPACtetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESCN[C@@H](C)C/C=C/c1cccnc1.CN[C@@H](C)C/C=C/c1cccnc1.CN[C@@H](C)C/C=C/c1cccnc1.CN[C@@H](C)C/C=C/c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/4C11H16N2.C6H10O8/c4*1-10(12-2)5-3-6-11-7-4-8-13-9-11;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h4*3-4,6-10,12H,5H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14)/b4*6-3+;/t4*10-;1-,2+,3+,4-/m0000./s1
InChIKeyXLJIIYJYSWPSKP-QYMBJZOKSA-N
MW915.19 g/mol
LogP4.97
Rot. Bonds21

About tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (PubChem CID 131726710) has the molecular formula C50H74N8O8 and a molecular weight of 915.19 g/mol. Its IUPAC name is tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.

Molecular Properties

Compound Nametetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
PubChem CID131726710
Molecular FormulaC50H74N8O8
Molecular Weight915.19 g/mol
Exact Mass914.56
IUPAC Nametetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESCN[C@@H](C)C/C=C/c1cccnc1.CN[C@@H](C)C/C=C/c1cccnc1.CN[C@@H](C)C/C=C/c1cccnc1.CN[C@@H](C)C/C=C/c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/4C11H16N2.C6H10O8/c4*1-10(12-2)5-3-6-11-7-4-8-13-9-11;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h4*3-4,6-10,12H,5H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14)/b4*6-3+;/t4*10-;1-,2+,3+,4-/m0000./s1
InChIKeyXLJIIYJYSWPSKP-QYMBJZOKSA-N
XLogP4.97
TPSA255.20 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.19
LogP ≤ 54.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The IUPAC name of tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (CID 131726710) is tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.
What is the SMILES notation for tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The canonical SMILES for tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is CN[C@@H](C)C/C=C/c1cccnc1.CN[C@@H](C)C/C=C/c1cccnc1.CN[C@@H](C)C/C=C/c1cccnc1.CN[C@@H](C)C/C=C/c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The InChIKey is XLJIIYJYSWPSKP-QYMBJZOKSA-N. The full InChI is InChI=1S/4C11H16N2.C6H10O8/c4*1-10(12-2)5-3-6-11-7-4-8-13-9-11;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h4*3-4,6-10,12H,5H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14)/b4*6-3+;/t4*10-;1-,2+,3+,4-/m0000./s1.
What are the key properties of tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid has a molecular weight of 915.19 g/mol, XLogP of 4.97, 21 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is sourced from PubChem (CID 131726710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).