(6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H33N9O9S3 — CID 57119177

About (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57119177) has the molecular formula C29H33N9O9S3 and a molecular weight of 747.84 g/mol. Its IUPAC name is (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57119177
• Molecular Formula: C29H33N9O9S3
• Molecular Weight: 747.84 g/mol
• Exact Mass: 747.16
• IUPAC Name: (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C1\CC(N)N(c2c(OC)cccc2OC)C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)O)c4csc(N)n4)[C@@H]3SC2)=N1
• InChI: InChI=1S/C29H33N9O9S3/c1-29(2,26(43)44)47-36-18(13-11-49-27(32)33-13)22(39)35-19-23(40)38-20(25(41)42)12(9-48-24(19)38)10-50-28-34-16(30)8-17(31)37(28)21-14(45-3)6-5-7-15(21)46-4/h5-7,11,17,19,24,30H,8-10,31H2,1-4H3,(H2,32,33)(H,35,39)(H,41,42)(H,43,44)/b30-16+,36-18?/t17?,19?,24-/m0/s1
• InChIKey: CRUOPICUVMBMST-JGPZPFJUSA-N
• XLogP: 1.33
• TPSA: 268.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.84
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57119177) is (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C1\CC(N)N(c2c(OC)cccc2OC)C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)O)c4csc(N)n4)[C@@H]3SC2)=N1.

What is the InChIKey of (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CRUOPICUVMBMST-JGPZPFJUSA-N. The full InChI is InChI=1S/C29H33N9O9S3/c1-29(2,26(43)44)47-36-18(13-11-49-27(32)33-13)22(39)35-19-23(40)38-20(25(41)42)12(9-48-24(19)38)10-50-28-34-16(30)8-17(31)37(28)21-14(45-3)6-5-7-15(21)46-4/h5-7,11,17,19,24,30H,8-10,31H2,1-4H3,(H2,32,33)(H,35,39)(H,41,42)(H,43,44)/b30-16+,36-18?/t17?,19?,24-/m0/s1.

What are the key properties of (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 747.84 g/mol, XLogP of 1.33, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[4-amino-3-(2,6-dimethoxyphenyl)-6-imino-4,5-dihydropyrimidin-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57119177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).