(6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate

C26H26Cl2N4O6S3 — CID 10699499

About (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate

(6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate (PubChem CID 10699499) has the molecular formula C26H26Cl2N4O6S3 and a molecular weight of 657.62 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate
• PubChem CID: 10699499
• Molecular Formula: C26H26Cl2N4O6S3
• Molecular Weight: 657.62 g/mol
• Exact Mass: 656.04
• IUPAC Name: (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate
• SMILES: N[C@@H](CCC[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/C26H26Cl2N4O6S3/c27-15-3-4-17(28)19(10-15)40-13-20(33)30-21-23(34)32-22(26(37)38)14(12-41-24(21)32)11-39-16-5-8-31(9-6-16)7-1-2-18(29)25(35)36/h3-6,8-10,18,21,24H,1-2,7,11-13,29H2,(H2-,30,33,35,36,37,38)/t18-,21+,24+/m0/s1
• InChIKey: AWYHIRMGKSAPOA-SNYIIPAISA-N
• XLogP: 1.76
• TPSA: 156.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
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 (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate?

The IUPAC name of (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate (CID 10699499) is (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate.

What is the SMILES notation for (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate?

The canonical SMILES for (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate is N[C@@H](CCC[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,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate?

The InChIKey is AWYHIRMGKSAPOA-SNYIIPAISA-N. The full InChI is InChI=1S/C26H26Cl2N4O6S3/c27-15-3-4-17(28)19(10-15)40-13-20(33)30-21-23(34)32-22(26(37)38)14(12-41-24(21)32)11-39-16-5-8-31(9-6-16)7-1-2-18(29)25(35)36/h3-6,8-10,18,21,24H,1-2,7,11-13,29H2,(H2-,30,33,35,36,37,38)/t18-,21+,24+/m0/s1.

What are the key properties of (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate?

(6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate has a molecular weight of 657.62 g/mol, XLogP of 1.76, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[(4S)-4-amino-4-carboxybutyl]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-carboxylate is sourced from PubChem (CID 10699499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).