sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H30ClN6NaO9S2 — CID 73330465

About sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 73330465) has the molecular formula C29H30ClN6NaO9S2 and a molecular weight of 729.17 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 73330465
• Molecular Formula: C29H30ClN6NaO9S2
• Molecular Weight: 729.17 g/mol
• Exact Mass: 728.11
• IUPAC Name: sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=C\CC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[N+]4(CCNC(=O)c5ccc(O)c(O)c5Cl)CCCC4)CS[C@H]23)cs1.[Na+]
• InChI: InChI=1S/C29H31ClN6O9S2.Na/c30-20-16(3-5-18(37)23(20)40)24(41)32-7-10-36(8-1-2-9-36)11-14-12-46-27-21(26(43)35(27)22(14)28(44)45)34-25(42)15(4-6-19(38)39)17-13-47-29(31)33-17;/h3-5,13,21,27H,1-2,6-12H2,(H7-,31,32,33,34,37,38,39,40,41,42,44,45);/q;+1/p-1/b15-4+;/t21-,27-;/m1./s1
• InChIKey: PXYQNSHFQHOQSE-JYDGZMCRSA-M
• XLogP: -4.24
• TPSA: 238.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.17
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 73330465) is sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=C\CC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[N+]4(CCNC(=O)c5ccc(O)c(O)c5Cl)CCCC4)CS[C@H]23)cs1.[Na+].

What is the InChIKey of sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PXYQNSHFQHOQSE-JYDGZMCRSA-M. The full InChI is InChI=1S/C29H31ClN6O9S2.Na/c30-20-16(3-5-18(37)23(20)40)24(41)32-7-10-36(8-1-2-9-36)11-14-12-46-27-21(26(43)35(27)22(14)28(44)45)34-25(42)15(4-6-19(38)39)17-13-47-29(31)33-17;/h3-5,13,21,27H,1-2,6-12H2,(H7-,31,32,33,34,37,38,39,40,41,42,44,45);/q;+1/p-1/b15-4+;/t21-,27-;/m1./s1.

What are the key properties of sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 729.17 g/mol, XLogP of -4.24, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxylatobut-2-enoyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 73330465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).