(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H35N6O10S2- — CID 172938189

About (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172938189) has the molecular formula C33H35N6O10S2- and a molecular weight of 739.81 g/mol. Its IUPAC name is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172938189
• Molecular Formula: C33H35N6O10S2-
• Molecular Weight: 739.81 g/mol
• Exact Mass: 739.19
• IUPAC Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]1(CC2=CCc3cc(O)c(O)cc3C2=O)CCCC1
• InChI: InChI=1S/C33H36N6O10S2/c1-15-19(13-39(8-4-5-9-39)12-17-7-6-16-10-21(40)22(41)11-18(16)26(17)42)25(30(45)46)38-28(44)24(29(38)51-15)36-27(43)23(20-14-50-32(34)35-20)37-49-33(2,3)31(47)48/h7,10-11,14-15,24,29H,4-6,8-9,12-13H2,1-3H3,(H6-,34,35,36,37,40,41,42,43,45,46,47,48)/p-1/t15-,24+,29+/m0/s1
• InChIKey: HKOPUBPVBTYTIJ-FDCZPAGISA-M
• XLogP: -0.85
• TPSA: 247.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.81
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172938189) is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]1(CC2=CCc3cc(O)c(O)cc3C2=O)CCCC1.

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

The InChIKey is HKOPUBPVBTYTIJ-FDCZPAGISA-M. The full InChI is InChI=1S/C33H36N6O10S2/c1-15-19(13-39(8-4-5-9-39)12-17-7-6-16-10-21(40)22(41)11-18(16)26(17)42)25(30(45)46)38-28(44)24(29(38)51-15)36-27(43)23(20-14-50-32(34)35-20)37-49-33(2,3)31(47)48/h7,10-11,14-15,24,29H,4-6,8-9,12-13H2,1-3H3,(H6-,34,35,36,37,40,41,42,43,45,46,47,48)/p-1/t15-,24+,29+/m0/s1.

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

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 739.81 g/mol, XLogP of -0.85, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[1-[(6,7-dihydroxy-1-oxo-4H-naphthalen-2-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172938189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).