(4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H26N5O7S+ — CID 69363692

About (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 69363692) has the molecular formula C25H26N5O7S+ and a molecular weight of 540.58 g/mol. Its IUPAC name is (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 69363692
• Molecular Formula: C25H26N5O7S+
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.15
• IUPAC Name: (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)c5cc(C(=O)O)c[n+](CCCN)c5)c4s3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H25N5O7S/c1-11-16(20(25(36)37)30-19(11)17(12(2)31)22(30)33)15-9-29-10-27-18(23(29)38-15)21(32)13-6-14(24(34)35)8-28(7-13)5-3-4-26/h6-12,17,19,31H,3-5,26H2,1-2H3,(H-,34,35,36,37)/p+1/t11-,12+,17+,19+/m0/s1
• InChIKey: IHVVMPOXSWMHIH-XADVXLBKSA-O
• XLogP: 0.61
• TPSA: 179.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 69363692) is (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)c5cc(C(=O)O)c[n+](CCCN)c5)c4s3)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is IHVVMPOXSWMHIH-XADVXLBKSA-O. The full InChI is InChI=1S/C25H25N5O7S/c1-11-16(20(25(36)37)30-19(11)17(12(2)31)22(30)33)15-9-29-10-27-18(23(29)38-15)21(32)13-6-14(24(34)35)8-28(7-13)5-3-4-26/h6-12,17,19,31H,3-5,26H2,1-2H3,(H-,34,35,36,37)/p+1/t11-,12+,17+,19+/m0/s1.

What are the key properties of (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 540.58 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[7-[1-(3-aminopropyl)-5-carboxypyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 69363692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).