(6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid

C27H28Cl2N5O7S3+ — CID 152750971

About (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid

(6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid (PubChem CID 152750971) has the molecular formula C27H28Cl2N5O7S3+ and a molecular weight of 701.66 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid
• PubChem CID: 152750971
• Molecular Formula: C27H28Cl2N5O7S3+
• Molecular Weight: 701.66 g/mol
• Exact Mass: 700.05
• IUPAC Name: (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid
• SMILES: NC(=O)NCCCC(C(=O)O)[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1
• InChI: InChI=1S/C27H27Cl2N5O7S3/c28-15-3-4-17(29)19(10-15)43-13-20(35)32-21-23(36)34-22(26(39)40)14(12-44-24(21)34)11-42-16-5-8-33(9-6-16)18(25(37)38)2-1-7-31-27(30)41/h3-6,8-10,18,21,24H,1-2,7,11-13H2,(H5-,30,31,32,35,37,38,39,40,41)/p+1/t18?,21-,24-/m1/s1
• InChIKey: XVBGWMHXOXYEFG-QMFJJHEJSA-O
• XLogP: 2.98
• TPSA: 183.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid (CID 152750971) is (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid is NC(=O)NCCCC(C(=O)O)[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1.

What is the InChIKey of (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid?

The InChIKey is XVBGWMHXOXYEFG-QMFJJHEJSA-O. The full InChI is InChI=1S/C27H27Cl2N5O7S3/c28-15-3-4-17(29)19(10-15)43-13-20(35)32-21-23(36)34-22(26(39)40)14(12-44-24(21)34)11-42-16-5-8-33(9-6-16)18(25(37)38)2-1-7-31-27(30)41/h3-6,8-10,18,21,24H,1-2,7,11-13H2,(H5-,30,31,32,35,37,38,39,40,41)/p+1/t18?,21-,24-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid?

(6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid has a molecular weight of 701.66 g/mol, XLogP of 2.98, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[(1S)-4-(carbamoylamino)-1-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-carboxylic acid is sourced from PubChem (CID 152750971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).