3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C40H51N5O12S2 — CID 159375590

IUPAC3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)Nc4cccc(C(=O)O)c4)C3)C(C)C12.CC(O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CC[C@H](C(=O)N(C)C)C3)C(C)C12
InChIInChI=1S/C22H25N3O7S.C18H26N2O5S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;1-8-13-12(9(2)21)17(23)20(13)14(18(24)25)15(8)26-11-6-5-10(7-11)16(22)19(3)4/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);8-13,21H,5-7H2,1-4H3,(H,24,25)/t;8?,9?,10-,11+,12?,13?/m.0/s1
InChIKeyLKGSWCSUSWDJRO-LIZZXYJDSA-N
MW858.00 g/mol
LogP2.07
Rot. Bonds12

About 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 159375590) has the molecular formula C40H51N5O12S2 and a molecular weight of 858.00 g/mol. Its IUPAC name is 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID159375590
Molecular FormulaC40H51N5O12S2
Molecular Weight858.00 g/mol
Exact Mass857.30
IUPAC Name3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)Nc4cccc(C(=O)O)c4)C3)C(C)C12.CC(O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CC[C@H](C(=O)N(C)C)C3)C(C)C12
InChIInChI=1S/C22H25N3O7S.C18H26N2O5S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;1-8-13-12(9(2)21)17(23)20(13)14(18(24)25)15(8)26-11-6-5-10(7-11)16(22)19(3)4/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);8-13,21H,5-7H2,1-4H3,(H,24,25)/t;8?,9?,10-,11+,12?,13?/m.0/s1
InChIKeyLKGSWCSUSWDJRO-LIZZXYJDSA-N
XLogP2.07
TPSA254.42 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.00
LogP ≤ 52.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 118224144
sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
CID 174762759
3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 118716855
3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 170455232
3-[5-[(3-carboxy-5-methoxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24887015
3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid;1,1,3,3-tetramethylguanidine
CID 11657755
2,2,2-trifluoroethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(2,2,2-trifluoroethoxycarbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 118716911
3-[(5S)-1-carboxy-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59032344
(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58344477
(4R,5S,6S)-3-[(3R,5S)-5-[(3-carboxyphenyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170454200
4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59936907
(3S,4S,4aS,5R)-6-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3,5-dimethyl-1-oxo-3,4,4a,5-tetrahydropyrrolo[1,2-c][1,3]oxazine-4,7-dicarboxylic acid;hydrochloride
CID 139025554

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 159375590) is 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)Nc4cccc(C(=O)O)c4)C3)C(C)C12.CC(O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CC[C@H](C(=O)N(C)C)C3)C(C)C12.
What is the InChIKey of 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LKGSWCSUSWDJRO-LIZZXYJDSA-N. The full InChI is InChI=1S/C22H25N3O7S.C18H26N2O5S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;1-8-13-12(9(2)21)17(23)20(13)14(18(24)25)15(8)26-11-6-5-10(7-11)16(22)19(3)4/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);8-13,21H,5-7H2,1-4H3,(H,24,25)/t;8?,9?,10-,11+,12?,13?/m.0/s1.
What are the key properties of 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 858.00 g/mol, XLogP of 2.07, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 159375590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).