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

C22H39N5O5S — CID 147534495

IUPAC(2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3ccnn3)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H39N5O5S/c1-13(2)16(20-18(29)17(28)19(30)22(32-20)33-3)25-21(31)15-7-6-14(8-9-23-15)5-4-11-27-12-10-24-26-27/h10,12-20,22-23,28-30H,4-9,11H2,1-3H3,(H,25,31)/t14-,15-,16+,17-,18+,19+,20+,22+/m0/s1
InChIKeyFNRVKRVKOLBJTE-FMGLVFKBSA-N
MW485.65 g/mol
LogP0.13
Rot. Bonds9

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

(2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide (PubChem CID 147534495) has the molecular formula C22H39N5O5S and a molecular weight of 485.65 g/mol. Its IUPAC name is (2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
PubChem CID147534495
Molecular FormulaC22H39N5O5S
Molecular Weight485.65 g/mol
Exact Mass485.27
IUPAC Name(2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3ccnn3)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H39N5O5S/c1-13(2)16(20-18(29)17(28)19(30)22(32-20)33-3)25-21(31)15-7-6-14(8-9-23-15)5-4-11-27-12-10-24-26-27/h10,12-20,22-23,28-30H,4-9,11H2,1-3H3,(H,25,31)/t14-,15-,16+,17-,18+,19+,20+,22+/m0/s1
InChIKeyFNRVKRVKOLBJTE-FMGLVFKBSA-N
XLogP0.13
TPSA141.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide?
The IUPAC name of (2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide (CID 147534495) is (2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide is CS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3ccnn3)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide?
The InChIKey is FNRVKRVKOLBJTE-FMGLVFKBSA-N. The full InChI is InChI=1S/C22H39N5O5S/c1-13(2)16(20-18(29)17(28)19(30)22(32-20)33-3)25-21(31)15-7-6-14(8-9-23-15)5-4-11-27-12-10-24-26-27/h10,12-20,22-23,28-30H,4-9,11H2,1-3H3,(H,25,31)/t14-,15-,16+,17-,18+,19+,20+,22+/m0/s1.
What are the key properties of (2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide?
(2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 0.13, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 147534495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).