(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C41H46Cl2N8O13S2 — CID 171442946

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 171442946) has the molecular formula C41H46Cl2N8O13S2 and a molecular weight of 993.90 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 171442946
• Molecular Formula: C41H46Cl2N8O13S2
• Molecular Weight: 993.90 g/mol
• Exact Mass: 992.20
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCCN(CCCNC(=O)c4ccc(O)c(O)c4Cl)C(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C41H46Cl2N8O13S2/c1-41(2,39(62)63)64-48-28(23-19-66-40(44)46-23)34(57)47-29-36(59)50-30(38(60)61)20(18-65-37(29)50)17-51(14-3-4-15-51)16-6-13-49(35(58)22-8-10-25(53)32(55)27(22)43)12-5-11-45-33(56)21-7-9-24(52)31(54)26(21)42/h7-10,19,29,37H,3-6,11-18H2,1-2H3,(H9-,44,45,46,47,48,52,53,54,55,56,57,58,60,61,62,63)/t29-,37-/m1/s1
• InChIKey: HZOZMIUYHXZFQD-DBLACVQGSA-N
• XLogP: 1.81
• TPSA: 317.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.90
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 171442946) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]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 (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCCN(CCCNC(=O)c4ccc(O)c(O)c4Cl)C(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HZOZMIUYHXZFQD-DBLACVQGSA-N. The full InChI is InChI=1S/C41H46Cl2N8O13S2/c1-41(2,39(62)63)64-48-28(23-19-66-40(44)46-23)34(57)47-29-36(59)50-30(38(60)61)20(18-65-37(29)50)17-51(14-3-4-15-51)16-6-13-49(35(58)22-8-10-25(53)32(55)27(22)43)12-5-11-45-33(56)21-7-9-24(52)31(54)26(21)42/h7-10,19,29,37H,3-6,11-18H2,1-2H3,(H9-,44,45,46,47,48,52,53,54,55,56,57,58,60,61,62,63)/t29-,37-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]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 993.90 g/mol, XLogP of 1.81, 19 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[3-[(2-chloro-3,4-dihydroxybenzoyl)-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]propyl]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 171442946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).