sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C31H29N4NaO8S — CID 24846523

About sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 24846523) has the molecular formula C31H29N4NaO8S and a molecular weight of 640.65 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 24846523
• Molecular Formula: C31H29N4NaO8S
• Molecular Weight: 640.65 g/mol
• Exact Mass: 640.16
• IUPAC Name: sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COc1ccc(/C=C\c2ccc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+]
• InChI: InChI=1S/C31H30N4O8S.Na/c1-31(2)24(30(41)42)35-28(40)23(29(35)44-31)34-27(39)22(17-7-11-19(36)12-8-17)33-26(38)21-15-10-18(32-25(21)37)9-4-16-5-13-20(43-3)14-6-16;/h4-15,22-24,29,36H,1-3H3,(H,32,37)(H,33,38)(H,34,39)(H,41,42);/q;+1/p-1/b9-4-;/t22?,23-,24+,29-;/m1./s1
• InChIKey: PUXBJNDYRBKLKG-MHTQOLJWSA-M
• XLogP: -1.97
• TPSA: 180.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.65
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 24846523) is sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(/C=C\c2ccc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+].

What is the InChIKey of sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is PUXBJNDYRBKLKG-MHTQOLJWSA-M. The full InChI is InChI=1S/C31H30N4O8S.Na/c1-31(2)24(30(41)42)35-28(40)23(29(35)44-31)34-27(39)22(17-7-11-19(36)12-8-17)33-26(38)21-15-10-18(32-25(21)37)9-4-16-5-13-20(43-3)14-6-16;/h4-15,22-24,29,36H,1-3H3,(H,32,37)(H,33,38)(H,34,39)(H,41,42);/q;+1/p-1/b9-4-;/t22?,23-,24+,29-;/m1./s1.

What are the key properties of sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 640.65 g/mol, XLogP of -1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 24846523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).