(6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H32Cl2N7O7S3+ — CID 22871923

About (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22871923) has the molecular formula C29H32Cl2N7O7S3+ and a molecular weight of 757.72 g/mol. Its IUPAC name is (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22871923
• Molecular Formula: C29H32Cl2N7O7S3+
• Molecular Weight: 757.72 g/mol
• Exact Mass: 756.09
• IUPAC Name: (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1)C(=O)O
• InChI: InChI=1S/C29H31Cl2N7O7S3/c30-16-3-4-18(31)20(10-16)47-14-22(40)36-23-25(41)38-24(28(44)45)15(13-48-26(23)38)12-46-17-5-8-37(9-6-17)11-21(39)35-19(27(42)43)2-1-7-34-29(32)33/h3-6,8-10,19,23,26H,1-2,7,11-14H2,(H7-,32,33,34,35,36,39,40,42,43,44,45)/p+1/t19-,23-,26+/m0/s1
• InChIKey: WVJXZZSBHXWBOM-FPDDQMOCSA-O
• XLogP: 1.53
• TPSA: 221.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.72
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22871923) is (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(N)=NCCC[C@H](NC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1)C(=O)O.

What is the InChIKey of (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WVJXZZSBHXWBOM-FPDDQMOCSA-O. The full InChI is InChI=1S/C29H31Cl2N7O7S3/c30-16-3-4-18(31)20(10-16)47-14-22(40)36-23-25(41)38-24(28(44)45)15(13-48-26(23)38)12-46-17-5-8-37(9-6-17)11-21(39)35-19(27(42)43)2-1-7-34-29(32)33/h3-6,8-10,19,23,26H,1-2,7,11-14H2,(H7-,32,33,34,35,36,39,40,42,43,44,45)/p+1/t19-,23-,26+/m0/s1.

What are the key properties of (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 757.72 g/mol, XLogP of 1.53, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-[[1-[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22871923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).