sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H34N3NaO9S — CID 169439868

IUPACsodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)[C@H]2C[C@@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2C(=O)OC(C)(C)C)c1.[Na+]
InChIInChI=1S/C28H35N3O9S.Na/c1-13-20-19(14(2)32)24(34)31(20)21(25(35)36)22(13)41-17-11-18(30(12-17)27(38)40-28(3,4)5)23(33)29-16-9-7-8-15(10-16)26(37)39-6;/h7-10,13-14,17-20,32H,11-12H2,1-6H3,(H,29,33)(H,35,36);/q;+1/p-1/t13-,14-,17-,18-,19-,20-;/m1./s1
InChIKeyQDPJLUOLPGWPTC-ATUZFKQPSA-M
MW611.65 g/mol
LogP-1.65
Rot. Bonds7

About sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 169439868) has the molecular formula C28H34N3NaO9S and a molecular weight of 611.65 g/mol. Its IUPAC name is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID169439868
Molecular FormulaC28H34N3NaO9S
Molecular Weight611.65 g/mol
Exact Mass611.19
IUPAC Namesodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)[C@H]2C[C@@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2C(=O)OC(C)(C)C)c1.[Na+]
InChIInChI=1S/C28H35N3O9S.Na/c1-13-20-19(14(2)32)24(34)31(20)21(25(35)36)22(13)41-17-11-18(30(12-17)27(38)40-28(3,4)5)23(33)29-16-9-7-8-15(10-16)26(37)39-6;/h7-10,13-14,17-20,32H,11-12H2,1-6H3,(H,29,33)(H,35,36);/q;+1/p-1/t13-,14-,17-,18-,19-,20-;/m1./s1
InChIKeyQDPJLUOLPGWPTC-ATUZFKQPSA-M
XLogP-1.65
TPSA165.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.65
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-methoxycarbonyl-5-[(3-methoxycarbonylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 118410007
3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-phosphanyloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-phosphanyloxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 90155790
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
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
(2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate
CID 59936915
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
(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
(4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-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 169433406
3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 76682693
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-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 58062478
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
(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

Frequently Asked Questions

What is the IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 169439868) is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)c1cccc(NC(=O)[C@H]2C[C@@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2C(=O)OC(C)(C)C)c1.[Na+].
What is the InChIKey of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QDPJLUOLPGWPTC-ATUZFKQPSA-M. The full InChI is InChI=1S/C28H35N3O9S.Na/c1-13-20-19(14(2)32)24(34)31(20)21(25(35)36)22(13)41-17-11-18(30(12-17)27(38)40-28(3,4)5)23(33)29-16-9-7-8-15(10-16)26(37)39-6;/h7-10,13-14,17-20,32H,11-12H2,1-6H3,(H,29,33)(H,35,36);/q;+1/p-1/t13-,14-,17-,18-,19-,20-;/m1./s1.
What are the key properties of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 611.65 g/mol, XLogP of -1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 169439868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).