disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide

C32H33ClN10Na2O10S2 — CID 172957296

About disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide

disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide (PubChem CID 172957296) has the molecular formula C32H33ClN10Na2O10S2 and a molecular weight of 863.24 g/mol. Its IUPAC name is disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide.

Molecular Properties

• Compound Name: disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide
• PubChem CID: 172957296
• Molecular Formula: C32H33ClN10Na2O10S2
• Molecular Weight: 863.24 g/mol
• Exact Mass: 862.13
• IUPAC Name: disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide
• SMILES: O=C=O.[CH2-][C@H](O/N=C(\C(=O)C[C@@H]1C(=O)N2C(c3nnn[n-]3)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCCC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C31H35ClN10O8S2.CO2.2Na/c1-15(30(48)49)50-38-23(19-14-52-31(33)35-19)21(44)11-18-28(47)41-24(26-36-39-40-37-26)16(13-51-29(18)41)12-42(8-3-2-4-9-42)10-7-34-27(46)17-5-6-20(43)25(45)22(17)32;2-1-3;;/h5-6,14-15,18,29H,1-4,7-13H2,(H7,33,34,35,36,37,38,39,40,43,44,45,46,48,49);;;/q;;2*+1/p-2/t15-,18+,29+;;;/m0.../s1
• InChIKey: NMRLDSCNOPXHBE-NZSAITKOSA-L
• XLogP: -6.64
• TPSA: 294.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.24
LogP ≤ 5	-6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide?

The IUPAC name of disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide (CID 172957296) is disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide.

What is the SMILES notation for disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide?

The canonical SMILES for disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide is O=C=O.[CH2-][C@H](O/N=C(\C(=O)C[C@@H]1C(=O)N2C(c3nnn[n-]3)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCCC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide?

The InChIKey is NMRLDSCNOPXHBE-NZSAITKOSA-L. The full InChI is InChI=1S/C31H35ClN10O8S2.CO2.2Na/c1-15(30(48)49)50-38-23(19-14-52-31(33)35-19)21(44)11-18-28(47)41-24(26-36-39-40-37-26)16(13-51-29(18)41)12-42(8-3-2-4-9-42)10-7-34-27(46)17-5-6-20(43)25(45)22(17)32;2-1-3;;/h5-6,14-15,18,29H,1-4,7-13H2,(H7,33,34,35,36,37,38,39,40,43,44,45,46,48,49);;;/q;;2*+1/p-2/t15-,18+,29+;;;/m0.../s1.

What are the key properties of disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide?

disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide has a molecular weight of 863.24 g/mol, XLogP of -6.64, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxypropanoate;carbon dioxide is sourced from PubChem (CID 172957296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).