(2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide

C22H39N3O5S — CID 58840575

IUPAC(2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide
SMILES[C-]#[N+]CN1C[C@H](CCCCC)C[C@H]1C(=O)N[C@H](C(C)C)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H39N3O5S/c1-6-7-8-9-14-10-15(25(11-14)12-23-4)21(29)24-16(13(2)3)20-18(27)17(26)19(28)22(30-20)31-5/h13-20,22,26-28H,6-12H2,1-3,5H3,(H,24,29)/t14-,15+,16-,17+,18-,19-,20-,22-/m1/s1
InChIKeyAAZMFFMNHWUBPI-JNEJITLRSA-N
MW457.64 g/mol
LogP1.45
Rot. Bonds10

About (2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide

(2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide (PubChem CID 58840575) has the molecular formula C22H39N3O5S and a molecular weight of 457.64 g/mol. Its IUPAC name is (2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide
PubChem CID58840575
Molecular FormulaC22H39N3O5S
Molecular Weight457.64 g/mol
Exact Mass457.26
IUPAC Name(2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide
SMILES[C-]#[N+]CN1C[C@H](CCCCC)C[C@H]1C(=O)N[C@H](C(C)C)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H39N3O5S/c1-6-7-8-9-14-10-15(25(11-14)12-23-4)21(29)24-16(13(2)3)20-18(27)17(26)19(28)22(30-20)31-5/h13-20,22,26-28H,6-12H2,1-3,5H3,(H,24,29)/t14-,15+,16-,17+,18-,19-,20-,22-/m1/s1
InChIKeyAAZMFFMNHWUBPI-JNEJITLRSA-N
XLogP1.45
TPSA106.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide (CID 58840575) is (2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide is [C-]#[N+]CN1C[C@H](CCCCC)C[C@H]1C(=O)N[C@H](C(C)C)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide?
The InChIKey is AAZMFFMNHWUBPI-JNEJITLRSA-N. The full InChI is InChI=1S/C22H39N3O5S/c1-6-7-8-9-14-10-15(25(11-14)12-23-4)21(29)24-16(13(2)3)20-18(27)17(26)19(28)22(30-20)31-5/h13-20,22,26-28H,6-12H2,1-3,5H3,(H,24,29)/t14-,15+,16-,17+,18-,19-,20-,22-/m1/s1.
What are the key properties of (2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide?
(2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide has a molecular weight of 457.64 g/mol, XLogP of 1.45, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(isocyanomethyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58840575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).