(2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

C17H27Cl2FN2O5S — CID 72545638

IUPAC(2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC=C(CCF)CCN2)C(Cl)Cl)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H27Cl2FN2O5S/c1-28-17-13(25)11(23)12(24)14(27-17)10(15(18)19)22-16(26)9-3-2-8(4-6-20)5-7-21-9/h2,9-15,17,21,23-25H,3-7H2,1H3,(H,22,26)/t9-,10-,11-,12+,13-,14+,17-/m0/s1
InChIKeySKRWUWAWKHHZKU-LJHBZDKTSA-N
MW461.38 g/mol
LogP0.48
Rot. Bonds7

About (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

(2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (PubChem CID 72545638) has the molecular formula C17H27Cl2FN2O5S and a molecular weight of 461.38 g/mol. Its IUPAC name is (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
PubChem CID72545638
Molecular FormulaC17H27Cl2FN2O5S
Molecular Weight461.38 g/mol
Exact Mass460.10
IUPAC Name(2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC=C(CCF)CCN2)C(Cl)Cl)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H27Cl2FN2O5S/c1-28-17-13(25)11(23)12(24)14(27-17)10(15(18)19)22-16(26)9-3-2-8(4-6-20)5-7-21-9/h2,9-15,17,21,23-25H,3-7H2,1H3,(H,22,26)/t9-,10-,11-,12+,13-,14+,17-/m0/s1
InChIKeySKRWUWAWKHHZKU-LJHBZDKTSA-N
XLogP0.48
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (CID 72545638) is (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC=C(CCF)CCN2)C(Cl)Cl)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The InChIKey is SKRWUWAWKHHZKU-LJHBZDKTSA-N. The full InChI is InChI=1S/C17H27Cl2FN2O5S/c1-28-17-13(25)11(23)12(24)14(27-17)10(15(18)19)22-16(26)9-3-2-8(4-6-20)5-7-21-9/h2,9-15,17,21,23-25H,3-7H2,1H3,(H,22,26)/t9-,10-,11-,12+,13-,14+,17-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
(2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide has a molecular weight of 461.38 g/mol, XLogP of 0.48, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2,2-dichloro-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]ethyl]-5-(2-fluoroethyl)-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is sourced from PubChem (CID 72545638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).