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

C21H36ClN5O5S — CID 58667970

IUPAC(5S)-N-[(1S,2S)-2-chloro-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)C2CC[C@H](CCCn3ccnn3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36ClN5O5S/c1-12(22)15(19-17(29)16(28)18(30)21(32-19)33-2)25-20(31)14-6-5-13(7-8-23-14)4-3-10-27-11-9-24-26-27/h9,11-19,21,23,28-30H,3-8,10H2,1-2H3,(H,25,31)/t12-,13-,14?,15+,16-,17+,18+,19+,21+/m0/s1
InChIKeyVXOYOSLRBZUBET-IVVWFAJLSA-N
MW506.07 g/mol
LogP0.10
Rot. Bonds9

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

(5S)-N-[(1S,2S)-2-chloro-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 58667970) has the molecular formula C21H36ClN5O5S and a molecular weight of 506.07 g/mol. Its IUPAC name is (5S)-N-[(1S,2S)-2-chloro-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(5S)-N-[(1S,2S)-2-chloro-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 CID58667970
Molecular FormulaC21H36ClN5O5S
Molecular Weight506.07 g/mol
Exact Mass505.21
IUPAC Name(5S)-N-[(1S,2S)-2-chloro-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)C2CC[C@H](CCCn3ccnn3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36ClN5O5S/c1-12(22)15(19-17(29)16(28)18(30)21(32-19)33-2)25-20(31)14-6-5-13(7-8-23-14)4-3-10-27-11-9-24-26-27/h9,11-19,21,23,28-30H,3-8,10H2,1-2H3,(H,25,31)/t12-,13-,14?,15+,16-,17+,18+,19+,21+/m0/s1
InChIKeyVXOYOSLRBZUBET-IVVWFAJLSA-N
XLogP0.10
TPSA141.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.07
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(1S,2S)-2-chloro-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 (5S)-N-[(1S,2S)-2-chloro-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 58667970) is (5S)-N-[(1S,2S)-2-chloro-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 (5S)-N-[(1S,2S)-2-chloro-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 (5S)-N-[(1S,2S)-2-chloro-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)C2CC[C@H](CCCn3ccnn3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (5S)-N-[(1S,2S)-2-chloro-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 VXOYOSLRBZUBET-IVVWFAJLSA-N. The full InChI is InChI=1S/C21H36ClN5O5S/c1-12(22)15(19-17(29)16(28)18(30)21(32-19)33-2)25-20(31)14-6-5-13(7-8-23-14)4-3-10-27-11-9-24-26-27/h9,11-19,21,23,28-30H,3-8,10H2,1-2H3,(H,25,31)/t12-,13-,14?,15+,16-,17+,18+,19+,21+/m0/s1.
What are the key properties of (5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide?
(5S)-N-[(1S,2S)-2-chloro-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 506.07 g/mol, XLogP of 0.10, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(1S,2S)-2-chloro-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 58667970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).