sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C74H74N6NaO11PS3 — CID 161473571

About sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 161473571) has the molecular formula C74H74N6NaO11PS3 and a molecular weight of 1373.60 g/mol. Its IUPAC name is sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 161473571
• Molecular Formula: C74H74N6NaO11PS3
• Molecular Weight: 1373.60 g/mol
• Exact Mass: 1372.42
• IUPAC Name: sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)c1cccc(C(N)=S)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.C=CCOC(=O)C1=C(c2cccc(C(N)=S)c2)C[C@@H]2[C@@H](C(C)C)C(=O)N12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cccc(C(N)=S)c3)C[C@H]12.[Na+]
• InChI: InChI=1S/C38H37N2O4PS.C20H22N2O3S.C16H16N2O4S.Na/c1-4-23-44-38(43)37(40-32(34(26(2)3)36(40)42)25-33(41)27-15-14-16-28(24-27)35(39)46)45(29-17-8-5-9-18-29,30-19-10-6-11-20-30)31-21-12-7-13-22-31;1-4-8-25-20(24)17-14(12-6-5-7-13(9-12)18(21)26)10-15-16(11(2)3)19(23)22(15)17;1-7(19)12-11-6-10(13(16(21)22)18(11)15(12)20)8-3-2-4-9(5-8)14(17)23;/h4-22,24,26,32,34H,1,23,25H2,2-3H3,(H2,39,46);4-7,9,11,15-16H,1,8,10H2,2-3H3,(H2,21,26);2-5,7,11-12,19H,6H2,1H3,(H2,17,23)(H,21,22);/q;;;+1/p-1/t32-,34-;15-,16-;7-,11-,12-;/m111./s1
• InChIKey: WDKILYOCGSVGCP-DMBHWCMFSA-M
• XLogP: 4.27
• TPSA: 269.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1373.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 161473571) is sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C(N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)c1cccc(C(N)=S)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.C=CCOC(=O)C1=C(c2cccc(C(N)=S)c2)C[C@@H]2[C@@H](C(C)C)C(=O)N12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cccc(C(N)=S)c3)C[C@H]12.[Na+].

What is the InChIKey of sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is WDKILYOCGSVGCP-DMBHWCMFSA-M. The full InChI is InChI=1S/C38H37N2O4PS.C20H22N2O3S.C16H16N2O4S.Na/c1-4-23-44-38(43)37(40-32(34(26(2)3)36(40)42)25-33(41)27-15-14-16-28(24-27)35(39)46)45(29-17-8-5-9-18-29,30-19-10-6-11-20-30)31-21-12-7-13-22-31;1-4-8-25-20(24)17-14(12-6-5-7-13(9-12)18(21)26)10-15-16(11(2)3)19(23)22(15)17;1-7(19)12-11-6-10(13(16(21)22)18(11)15(12)20)8-3-2-4-9(5-8)14(17)23;/h4-22,24,26,32,34H,1,23,25H2,2-3H3,(H2,39,46);4-7,9,11,15-16H,1,8,10H2,2-3H3,(H2,21,26);2-5,7,11-12,19H,6H2,1H3,(H2,17,23)(H,21,22);/q;;;+1/p-1/t32-,34-;15-,16-;7-,11-,12-;/m111./s1.

What are the key properties of sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 1373.60 g/mol, XLogP of 4.27, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl 2-[(2R,3R)-2-[2-(3-carbamothioylphenyl)-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6R)-3-(3-carbamothioylphenyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 161473571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).