(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C75H98N7O18PS4Si2 — CID 158099841

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 158099841) has the molecular formula C75H98N7O18PS4Si2 and a molecular weight of 1601.05 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 158099841
• Molecular Formula: C75H98N7O18PS4Si2
• Molecular Weight: 1601.05 g/mol
• Exact Mass: 1599.51
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.C=CCOC(=O)C1=C(Sc2nc(C3=CCN(C)[C@H](COC)C3)cs2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(C4=CCN(C)[C@H](CO)C4)cs3)[C@H](C)[C@H]12
• InChI: InChI=1S/C28H34NO8PSi.C27H39N3O5S2Si.C20H25N3O5S2/c1-7-18-33-28(31)25-26(19(2)24-23(27(30)29(24)25)20(3)37-39(4,5)6)36-38(32,34-21-14-10-8-11-15-21)35-22-16-12-9-13-17-22;1-9-12-34-26(32)23-24(16(2)22-21(25(31)30(22)23)17(3)35-38(6,7)8)37-27-28-20(15-36-27)18-10-11-29(4)19(13-18)14-33-5;1-9-15-14(10(2)25)18(26)23(15)16(19(27)28)17(9)30-20-21-13(8-29-20)11-4-5-22(3)12(6-11)7-24/h7-17,19-20,23-24H,1,18H2,2-6H3;9-10,15-17,19,21-22H,1,11-14H2,2-8H3;4,8-10,12,14-15,24-25H,5-7H2,1-3H3,(H,27,28)/t19-,20-,23-,24-;16-,17-,19+,21-,22-;9-,10-,12+,14-,15-/m111/s1
• InChIKey: FPCSGFWBMOPPHT-BPZWGNRISA-N
• XLogP: 12.02
• TPSA: 296.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.05
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 158099841) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.C=CCOC(=O)C1=C(Sc2nc(C3=CCN(C)[C@H](COC)C3)cs2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(C4=CCN(C)[C@H](CO)C4)cs3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is FPCSGFWBMOPPHT-BPZWGNRISA-N. The full InChI is InChI=1S/C28H34NO8PSi.C27H39N3O5S2Si.C20H25N3O5S2/c1-7-18-33-28(31)25-26(19(2)24-23(27(30)29(24)25)20(3)37-39(4,5)6)36-38(32,34-21-14-10-8-11-15-21)35-22-16-12-9-13-17-22;1-9-12-34-26(32)23-24(16(2)22-21(25(31)30(22)23)17(3)35-38(6,7)8)37-27-28-20(15-36-27)18-10-11-29(4)19(13-18)14-33-5;1-9-15-14(10(2)25)18(26)23(15)16(19(27)28)17(9)30-20-21-13(8-29-20)11-4-5-22(3)12(6-11)7-24/h7-17,19-20,23-24H,1,18H2,2-6H3;9-10,15-17,19,21-22H,1,11-14H2,2-8H3;4,8-10,12,14-15,24-25H,5-7H2,1-3H3,(H,27,28)/t19-,20-,23-,24-;16-,17-,19+,21-,22-;9-,10-,12+,14-,15-/m111/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 1601.05 g/mol, XLogP of 12.02, 29 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;prop-2-enyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(methoxymethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 158099841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).