(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid

C27H38N2O7S2 — CID 155445404

IUPAC(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)N[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C27H38N2O7S2/c1-6-7-8-9-18-13-21(31)24(20-12-16(4)10-11-19(20)15(2)3)22(14-18)36-27(37)28-25-23(17(5)30)26(32)29(25)38(33,34)35/h12-14,17,19-20,23,25,30-31H,2,6-11H2,1,3-5H3,(H,28,37)(H,33,34,35)/t17-,19+,20-,23-,25+/m1/s1
InChIKeyNVVWYLPIUSXSBK-XYGUAXKYSA-N
MW566.74 g/mol
LogP4.36
Rot. Bonds10

About (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 155445404) has the molecular formula C27H38N2O7S2 and a molecular weight of 566.74 g/mol. Its IUPAC name is (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid
PubChem CID155445404
Molecular FormulaC27H38N2O7S2
Molecular Weight566.74 g/mol
Exact Mass566.21
IUPAC Name(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)N[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C27H38N2O7S2/c1-6-7-8-9-18-13-21(31)24(20-12-16(4)10-11-19(20)15(2)3)22(14-18)36-27(37)28-25-23(17(5)30)26(32)29(25)38(33,34)35/h12-14,17,19-20,23,25,30-31H,2,6-11H2,1,3-5H3,(H,28,37)(H,33,34,35)/t17-,19+,20-,23-,25+/m1/s1
InChIKeyNVVWYLPIUSXSBK-XYGUAXKYSA-N
XLogP4.36
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid (CID 155445404) is (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)N[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid?
The InChIKey is NVVWYLPIUSXSBK-XYGUAXKYSA-N. The full InChI is InChI=1S/C27H38N2O7S2/c1-6-7-8-9-18-13-21(31)24(20-12-16(4)10-11-19(20)15(2)3)22(14-18)36-27(37)28-25-23(17(5)30)26(32)29(25)38(33,34)35/h12-14,17,19-20,23,25,30-31H,2,6-11H2,1,3-5H3,(H,28,37)(H,33,34,35)/t17-,19+,20-,23-,25+/m1/s1.
What are the key properties of (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid?
(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 566.74 g/mol, XLogP of 4.36, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 155445404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).