(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H38FN6O10S2+ — CID 172955173

About (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172955173) has the molecular formula C32H38FN6O10S2+ and a molecular weight of 749.82 g/mol. Its IUPAC name is (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172955173
• Molecular Formula: C32H38FN6O10S2+
• Molecular Weight: 749.82 g/mol
• Exact Mass: 749.21
• IUPAC Name: (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]1(CCNC(=O)c2cc(O)c(O)c(F)c2)CCCC1
• InChI: InChI=1S/C32H37FN6O10S2/c1-15-18(13-39(7-4-5-8-39)9-6-35-26(43)16-10-19(33)25(42)22(41)11-16)24(29(45)46)38-27(44)17(28(38)51-15)12-21(40)23(20-14-50-31(34)36-20)37-49-32(2,3)30(47)48/h10-11,14-15,17,28H,4-9,12-13H2,1-3H3,(H6-,34,35,36,37,40,41,42,43,45,46,47,48)/p+1/t15-,17+,28+/m0/s1
• InChIKey: PQUUMTSHWWGBPD-RHAZPMICSA-O
• XLogP: 2.12
• TPSA: 242.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.82
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', '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 (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172955173) is (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]1(CCNC(=O)c2cc(O)c(O)c(F)c2)CCCC1.

What is the InChIKey of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PQUUMTSHWWGBPD-RHAZPMICSA-O. The full InChI is InChI=1S/C32H37FN6O10S2/c1-15-18(13-39(7-4-5-8-39)9-6-35-26(43)16-10-19(33)25(42)22(41)11-16)24(29(45)46)38-27(44)17(28(38)51-15)12-21(40)23(20-14-50-31(34)36-20)37-49-32(2,3)30(47)48/h10-11,14-15,17,28H,4-9,12-13H2,1-3H3,(H6-,34,35,36,37,40,41,42,43,45,46,47,48)/p+1/t15-,17+,28+/m0/s1.

What are the key properties of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 749.82 g/mol, XLogP of 2.12, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172955173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).