[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate

C22H37ClN2O6S — CID 89279039

IUPAC[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CCC(CC3CC3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C22H37ClN2O6S/c1-11(23)16(19-17(27)18(28)20(30-12(2)26)22(31-19)32-3)25-21(29)15-7-6-14(8-9-24-15)10-13-4-5-13/h11,13-20,22,24,27-28H,4-10H2,1-3H3,(H,25,29)/t11-,14?,15-,16+,17+,18-,19+,20+,22+/m0/s1
InChIKeyAMHHHUOGTZRAKW-VVGWCNLISA-N
MW493.07 g/mol
LogP1.40
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate (PubChem CID 89279039) has the molecular formula C22H37ClN2O6S and a molecular weight of 493.07 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate
PubChem CID89279039
Molecular FormulaC22H37ClN2O6S
Molecular Weight493.07 g/mol
Exact Mass492.21
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CCC(CC3CC3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C22H37ClN2O6S/c1-11(23)16(19-17(27)18(28)20(30-12(2)26)22(31-19)32-3)25-21(29)15-7-6-14(8-9-24-15)10-13-4-5-13/h11,13-20,22,24,27-28H,4-10H2,1-3H3,(H,25,29)/t11-,14?,15-,16+,17+,18-,19+,20+,22+/m0/s1
InChIKeyAMHHHUOGTZRAKW-VVGWCNLISA-N
XLogP1.40
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate (CID 89279039) is [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate is CS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CCC(CC3CC3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate?
The InChIKey is AMHHHUOGTZRAKW-VVGWCNLISA-N. The full InChI is InChI=1S/C22H37ClN2O6S/c1-11(23)16(19-17(27)18(28)20(30-12(2)26)22(31-19)32-3)25-21(29)15-7-6-14(8-9-24-15)10-13-4-5-13/h11,13-20,22,24,27-28H,4-10H2,1-3H3,(H,25,29)/t11-,14?,15-,16+,17+,18-,19+,20+,22+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate has a molecular weight of 493.07 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 89279039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).