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

C21H39ClN2O6S — CID 58667939

IUPAC(2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide
SMILESCCOCCC[C@@H]1CCN[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)CC1
InChIInChI=1S/C21H39ClN2O6S/c1-4-29-11-5-6-13-7-8-14(23-10-9-13)20(28)24-15(12(2)22)19-17(26)16(25)18(27)21(30-19)31-3/h12-19,21,23,25-27H,4-11H2,1-3H3,(H,24,28)/t12-,13-,14-,15+,16-,17+,18+,19+,21+/m0/s1
InChIKeyFZXZCOXEUFPFIJ-GOPBNFDYSA-N
MW483.07 g/mol
LogP0.84
Rot. Bonds10

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

(2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide (PubChem CID 58667939) has the molecular formula C21H39ClN2O6S and a molecular weight of 483.07 g/mol. Its IUPAC name is (2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide
PubChem CID58667939
Molecular FormulaC21H39ClN2O6S
Molecular Weight483.07 g/mol
Exact Mass482.22
IUPAC Name(2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide
SMILESCCOCCC[C@@H]1CCN[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)CC1
InChIInChI=1S/C21H39ClN2O6S/c1-4-29-11-5-6-13-7-8-14(23-10-9-13)20(28)24-15(12(2)22)19-17(26)16(25)18(27)21(30-19)31-3/h12-19,21,23,25-27H,4-11H2,1-3H3,(H,24,28)/t12-,13-,14-,15+,16-,17+,18+,19+,21+/m0/s1
InChIKeyFZXZCOXEUFPFIJ-GOPBNFDYSA-N
XLogP0.84
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.07
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide?
The IUPAC name of (2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide (CID 58667939) is (2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide is CCOCCC[C@@H]1CCN[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)CC1.
What is the InChIKey of (2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide?
The InChIKey is FZXZCOXEUFPFIJ-GOPBNFDYSA-N. The full InChI is InChI=1S/C21H39ClN2O6S/c1-4-29-11-5-6-13-7-8-14(23-10-9-13)20(28)24-15(12(2)22)19-17(26)16(25)18(27)21(30-19)31-3/h12-19,21,23,25-27H,4-11H2,1-3H3,(H,24,28)/t12-,13-,14-,15+,16-,17+,18+,19+,21+/m0/s1.
What are the key properties of (2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide?
(2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide has a molecular weight of 483.07 g/mol, XLogP of 0.84, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide is sourced from PubChem (CID 58667939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).