(6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C49H44FN7O8S2 — CID 57160181

About (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57160181) has the molecular formula C49H44FN7O8S2 and a molecular weight of 942.06 g/mol. Its IUPAC name is (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57160181
• Molecular Formula: C49H44FN7O8S2
• Molecular Weight: 942.06 g/mol
• Exact Mass: 941.27
• IUPAC Name: (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1c(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3SC2)cc(=O)c2cc(F)c(N3CCCC3)cc21
• InChI: InChI=1S/C49H44FN7O8S2/c1-3-56-36-24-37(55-21-13-14-22-55)34(50)23-33(36)39(58)25-38(56)47(63)65-26-29-27-66-45-41(44(60)57(45)42(29)46(61)62)52-43(59)40(54-64-2)35-28-67-48(51-35)53-49(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,23-25,28,41,45H,3,13-14,21-22,26-27H2,1-2H3,(H,51,53)(H,52,59)(H,61,62)/t41-,45-/m1/s1
• InChIKey: BDRJYEUGXVJEHK-DTDSPBSJSA-N
• XLogP: 6.57
• TPSA: 184.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.06
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57160181) is (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]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-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1c(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3SC2)cc(=O)c2cc(F)c(N3CCCC3)cc21.

What is the InChIKey of (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BDRJYEUGXVJEHK-DTDSPBSJSA-N. The full InChI is InChI=1S/C49H44FN7O8S2/c1-3-56-36-24-37(55-21-13-14-22-55)34(50)23-33(36)39(58)25-38(56)47(63)65-26-29-27-66-45-41(44(60)57(45)42(29)46(61)62)52-43(59)40(54-64-2)35-28-67-48(51-35)53-49(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,23-25,28,41,45H,3,13-14,21-22,26-27H2,1-2H3,(H,51,53)(H,52,59)(H,61,62)/t41-,45-/m1/s1.

What are the key properties of (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 942.06 g/mol, XLogP of 6.57, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57160181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).