(6R,7R)-3-[[1-[(3S)-3-amino-3-carboxypropyl]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

C25H25Cl2N4O6S3+ — CID 154367784

About (6R,7R)-3-[[1-[(3S)-3-amino-3-carboxypropyl]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-[(3S)-3-amino-3-carboxypropyl]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 154367784) has the molecular formula C25H25Cl2N4O6S3+ and a molecular weight of 644.60 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[(3S)-3-amino-3-carboxypropyl]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-[(3S)-3-amino-3-carboxypropyl]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: 154367784
• Molecular Formula: C25H25Cl2N4O6S3+
• Molecular Weight: 644.60 g/mol
• Exact Mass: 643.03
• IUPAC Name: (6R,7R)-3-[[1-[(3S)-3-amino-3-carboxypropyl]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: N[C@@H](CC[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/C25H24Cl2N4O6S3/c26-14-1-2-16(27)18(9-14)39-12-19(32)29-20-22(33)31-21(25(36)37)13(11-40-23(20)31)10-38-15-3-6-30(7-4-15)8-5-17(28)24(34)35/h1-4,6-7,9,17,20,23H,5,8,10-12,28H2,(H2-,29,32,34,35,36,37)/p+1/t17-,20+,23+/m0/s1
• InChIKey: ATUAJKFHLZEKTP-XTQVGHSUSA-O
• XLogP: 2.71
• TPSA: 153.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(3S)-3-amino-3-carboxypropyl]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-[(3S)-3-amino-3-carboxypropyl]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 154367784) is (6R,7R)-3-[[1-[(3S)-3-amino-3-carboxypropyl]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-[(3S)-3-amino-3-carboxypropyl]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-[(3S)-3-amino-3-carboxypropyl]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 N[C@@H](CC[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-[(3S)-3-amino-3-carboxypropyl]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 ATUAJKFHLZEKTP-XTQVGHSUSA-O. The full InChI is InChI=1S/C25H24Cl2N4O6S3/c26-14-1-2-16(27)18(9-14)39-12-19(32)29-20-22(33)31-21(25(36)37)13(11-40-23(20)31)10-38-15-3-6-30(7-4-15)8-5-17(28)24(34)35/h1-4,6-7,9,17,20,23H,5,8,10-12,28H2,(H2-,29,32,34,35,36,37)/p+1/t17-,20+,23+/m0/s1.

What are the key properties of (6R,7R)-3-[[1-[(3S)-3-amino-3-carboxypropyl]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-[(3S)-3-amino-3-carboxypropyl]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 644.60 g/mol, XLogP of 2.71, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[(3S)-3-amino-3-carboxypropyl]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 154367784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).