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

C20H35ClN2O5S — CID 58667932

IUPAC(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide
SMILESC=C1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)NCCC1CCC
InChIInChI=1S/C20H35ClN2O5S/c1-5-6-12-7-8-22-13(9-10(12)2)19(27)23-14(11(3)21)18-16(25)15(24)17(26)20(28-18)29-4/h11-18,20,22,24-26H,2,5-9H2,1,3-4H3,(H,23,27)/t11-,12?,13-,14+,15-,16+,17+,18+,20+/m0/s1
InChIKeyWTMVVARNVAXZOE-SBRAHHPMSA-N
MW451.03 g/mol
LogP0.99
Rot. Bonds7

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

(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide (PubChem CID 58667932) has the molecular formula C20H35ClN2O5S and a molecular weight of 451.03 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide
PubChem CID58667932
Molecular FormulaC20H35ClN2O5S
Molecular Weight451.03 g/mol
Exact Mass450.20
IUPAC Name(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide
SMILESC=C1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)NCCC1CCC
InChIInChI=1S/C20H35ClN2O5S/c1-5-6-12-7-8-22-13(9-10(12)2)19(27)23-14(11(3)21)18-16(25)15(24)17(26)20(28-18)29-4/h11-18,20,22,24-26H,2,5-9H2,1,3-4H3,(H,23,27)/t11-,12?,13-,14+,15-,16+,17+,18+,20+/m0/s1
InChIKeyWTMVVARNVAXZOE-SBRAHHPMSA-N
XLogP0.99
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 50.99
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide (CID 58667932) is (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide is C=C1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)NCCC1CCC.
What is the InChIKey of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide?
The InChIKey is WTMVVARNVAXZOE-SBRAHHPMSA-N. The full InChI is InChI=1S/C20H35ClN2O5S/c1-5-6-12-7-8-22-13(9-10(12)2)19(27)23-14(11(3)21)18-16(25)15(24)17(26)20(28-18)29-4/h11-18,20,22,24-26H,2,5-9H2,1,3-4H3,(H,23,27)/t11-,12?,13-,14+,15-,16+,17+,18+,20+/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide?
(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide has a molecular weight of 451.03 g/mol, XLogP of 0.99, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-methylidene-5-propylazepane-2-carboxamide is sourced from PubChem (CID 58667932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).