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

C26H41N5O8S — CID 143231089

IUPAC(2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1CC[C@H](CCCn2ccnn2)CCN1Cc1oc(=O)oc1C)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H41N5O8S/c1-4-17(23-21(33)20(32)22(34)25(39-23)40-3)28-24(35)18-8-7-16(6-5-11-31-13-10-27-29-31)9-12-30(18)14-19-15(2)37-26(36)38-19/h10,13,16-18,20-23,25,32-34H,4-9,11-12,14H2,1-3H3,(H,28,35)/t16-,17?,18-,20-,21+,22+,23+,25+/m0/s1
InChIKeyKNNGWFIGICYUHA-XUJJHELGSA-N
MW583.71 g/mol
LogP0.65
Rot. Bonds11

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

(2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide (PubChem CID 143231089) has the molecular formula C26H41N5O8S and a molecular weight of 583.71 g/mol. Its IUPAC name is (2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
PubChem CID143231089
Molecular FormulaC26H41N5O8S
Molecular Weight583.71 g/mol
Exact Mass583.27
IUPAC Name(2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1CC[C@H](CCCn2ccnn2)CCN1Cc1oc(=O)oc1C)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H41N5O8S/c1-4-17(23-21(33)20(32)22(34)25(39-23)40-3)28-24(35)18-8-7-16(6-5-11-31-13-10-27-29-31)9-12-30(18)14-19-15(2)37-26(36)38-19/h10,13,16-18,20-23,25,32-34H,4-9,11-12,14H2,1-3H3,(H,28,35)/t16-,17?,18-,20-,21+,22+,23+,25+/m0/s1
InChIKeyKNNGWFIGICYUHA-XUJJHELGSA-N
XLogP0.65
TPSA176.32 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide?
The IUPAC name of (2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide (CID 143231089) is (2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide.
What is the SMILES notation for (2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide?
The canonical SMILES for (2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide is CCC(NC(=O)[C@@H]1CC[C@H](CCCn2ccnn2)CCN1Cc1oc(=O)oc1C)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide?
The InChIKey is KNNGWFIGICYUHA-XUJJHELGSA-N. The full InChI is InChI=1S/C26H41N5O8S/c1-4-17(23-21(33)20(32)22(34)25(39-23)40-3)28-24(35)18-8-7-16(6-5-11-31-13-10-27-29-31)9-12-30(18)14-19-15(2)37-26(36)38-19/h10,13,16-18,20-23,25,32-34H,4-9,11-12,14H2,1-3H3,(H,28,35)/t16-,17?,18-,20-,21+,22+,23+,25+/m0/s1.
What are the key properties of (2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide?
(2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 0.65, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide is sourced from PubChem (CID 143231089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).