(4S,5R,6S)-3-[7-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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

C26H29N6O6S2+ — CID 87798783

About (4S,5R,6S)-3-[7-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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 87798783) has the molecular formula C26H29N6O6S2+ and a molecular weight of 585.69 g/mol. Its IUPAC name is (4S,5R,6S)-3-[7-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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: 87798783
• Molecular Formula: C26H29N6O6S2+
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.16
• IUPAC Name: (4S,5R,6S)-3-[7-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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(CSCCN)c[n+](CC(N)=O)c5)c4s3)[C@H](C)[C@H]12
• InChI: InChI=1S/C26H28N6O6S2/c1-12-18(22(26(37)38)32-21(12)19(13(2)33)24(32)36)16-8-31-11-29-20(25(31)40-16)23(35)15-5-14(10-39-4-3-27)6-30(7-15)9-17(28)34/h5-8,11-13,19,21,33H,3-4,9-10,27H2,1-2H3,(H2-,28,34,37,38)/p+1/t12-,13+,19+,21+/m0/s1
• InChIKey: NWPDFALHGRTPDI-SKVLZSBVSA-O
• XLogP: 0.24
• TPSA: 185.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[7-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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 87798783) is (4S,5R,6S)-3-[7-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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(CSCCN)c[n+](CC(N)=O)c5)c4s3)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-3-[7-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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 NWPDFALHGRTPDI-SKVLZSBVSA-O. The full InChI is InChI=1S/C26H28N6O6S2/c1-12-18(22(26(37)38)32-21(12)19(13(2)33)24(32)36)16-8-31-11-29-20(25(31)40-16)23(35)15-5-14(10-39-4-3-27)6-30(7-15)9-17(28)34/h5-8,11-13,19,21,33H,3-4,9-10,27H2,1-2H3,(H2-,28,34,37,38)/p+1/t12-,13+,19+,21+/m0/s1.

What are the key properties of (4S,5R,6S)-3-[7-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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 585.69 g/mol, XLogP of 0.24, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[7-[5-(2-aminoethylsulfanylmethyl)-1-(2-amino-2-oxoethyl)pyridin-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 87798783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).