3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C29H36N2O5S2 — CID 155748984

IUPAC3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)NCC1=C(C(=O)O)N2C(=O)CC2S1
InChIInChI=1S/C29H36N2O5S2/c1-5-6-7-8-18-12-21(32)26(20-11-17(4)9-10-19(20)16(2)3)22(13-18)36-29(37)30-15-23-27(28(34)35)31-24(33)14-25(31)38-23/h11-13,19-20,25,32H,2,5-10,14-15H2,1,3-4H3,(H,30,37)(H,34,35)/t19-,20+,25?/m0/s1
InChIKeyWVWDONPQHRKTLE-KYWQPSMRSA-N
MW556.75 g/mol
LogP6.00
Rot. Bonds10

About 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155748984) has the molecular formula C29H36N2O5S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155748984
Molecular FormulaC29H36N2O5S2
Molecular Weight556.75 g/mol
Exact Mass556.21
IUPAC Name3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)NCC1=C(C(=O)O)N2C(=O)CC2S1
InChIInChI=1S/C29H36N2O5S2/c1-5-6-7-8-18-12-21(32)26(20-11-17(4)9-10-19(20)16(2)3)22(13-18)36-29(37)30-15-23-27(28(34)35)31-24(33)14-25(31)38-23/h11-13,19-20,25,32H,2,5-10,14-15H2,1,3-4H3,(H,30,37)(H,34,35)/t19-,20+,25?/m0/s1
InChIKeyWVWDONPQHRKTLE-KYWQPSMRSA-N
XLogP6.00
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164848344
O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate
CID 155748609
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(hydroxycarbamoyl)carbamate
CID 155448170
2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate
CID 155749039
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate
CID 155448166
2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
CID 69189934
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
(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
1-O-(3,5-dihydroxyphenyl) 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870163
CID 167631269
CID 167631269

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155748984) is 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)NCC1=C(C(=O)O)N2C(=O)CC2S1.
What is the InChIKey of 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WVWDONPQHRKTLE-KYWQPSMRSA-N. The full InChI is InChI=1S/C29H36N2O5S2/c1-5-6-7-8-18-12-21(32)26(20-11-17(4)9-10-19(20)16(2)3)22(13-18)36-29(37)30-15-23-27(28(34)35)31-24(33)14-25(31)38-23/h11-13,19-20,25,32H,2,5-10,14-15H2,1,3-4H3,(H,30,37)(H,34,35)/t19-,20+,25?/m0/s1.
What are the key properties of 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 556.75 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbothioylamino]methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155748984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).