3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C44H50N6O14S2 — CID 139600575

IUPAC3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]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)OC(C)C(C(=O)O)C5N=C(C(=O)O)C(SC6CNC(C(=O)Nc7cccc(C(=O)O)c7)C6)C5C)c4)C3)C(C)C12
InChIInChI=1S/C44H50N6O14S2/c1-17-31(49-32(42(59)60)35(17)65-25-13-27(45-15-25)37(52)47-23-9-5-7-21(11-23)40(55)56)30(41(57)58)20(4)64-44(63)22-8-6-10-24(12-22)48-38(53)28-14-26(16-46-28)66-36-18(2)33-29(19(3)51)39(54)50(33)34(36)43(61)62/h5-12,17-20,25-31,33,35,45-46,51H,13-16H2,1-4H3,(H,47,52)(H,48,53)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyCLTRZTBUDCDKTQ-UHFFFAOYSA-N
MW951.05 g/mol
LogP2.20
Rot. Bonds17

About 3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 139600575) has the molecular formula C44H50N6O14S2 and a molecular weight of 951.05 g/mol. Its IUPAC name is 3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]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-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID139600575
Molecular FormulaC44H50N6O14S2
Molecular Weight951.05 g/mol
Exact Mass950.28
IUPAC Name3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]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)OC(C)C(C(=O)O)C5N=C(C(=O)O)C(SC6CNC(C(=O)Nc7cccc(C(=O)O)c7)C6)C5C)c4)C3)C(C)C12
InChIInChI=1S/C44H50N6O14S2/c1-17-31(49-32(42(59)60)35(17)65-25-13-27(45-15-25)37(52)47-23-9-5-7-21(11-23)40(55)56)30(41(57)58)20(4)64-44(63)22-8-6-10-24(12-22)48-38(53)28-14-26(16-46-28)66-36-18(2)33-29(19(3)51)39(54)50(33)34(36)43(61)62/h5-12,17-20,25-31,33,35,45-46,51H,13-16H2,1-4H3,(H,47,52)(H,48,53)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyCLTRZTBUDCDKTQ-UHFFFAOYSA-N
XLogP2.20
TPSA310.66 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.05
LogP ≤ 52.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]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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Launch Full Analysis

Related Compounds

(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-[(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-[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
(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
CID 158743971
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
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-[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
sodium (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 118716914
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-carboxyphenyl)carbamoyl]-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062776

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]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-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 139600575) is 3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]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-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]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-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]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)OC(C)C(C(=O)O)C5N=C(C(=O)O)C(SC6CNC(C(=O)Nc7cccc(C(=O)O)c7)C6)C5C)c4)C3)C(C)C12.
What is the InChIKey of 3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is CLTRZTBUDCDKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N6O14S2/c1-17-31(49-32(42(59)60)35(17)65-25-13-27(45-15-25)37(52)47-23-9-5-7-21(11-23)40(55)56)30(41(57)58)20(4)64-44(63)22-8-6-10-24(12-22)48-38(53)28-14-26(16-46-28)66-36-18(2)33-29(19(3)51)39(54)50(33)34(36)43(61)62/h5-12,17-20,25-31,33,35,45-46,51H,13-16H2,1-4H3,(H,47,52)(H,48,53)(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 951.05 g/mol, XLogP of 2.20, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 139600575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).