(4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid

C23H18N8O14S — CID 174186946

About (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid

(4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid (PubChem CID 174186946) has the molecular formula C23H18N8O14S and a molecular weight of 662.51 g/mol. Its IUPAC name is (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid
• PubChem CID: 174186946
• Molecular Formula: C23H18N8O14S
• Molecular Weight: 662.51 g/mol
• Exact Mass: 662.07
• IUPAC Name: (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5[nH]c(=O)c(=O)[nH]c5C4=O)C(=O)O3)C2=O)cs1
• InChI: InChI=1S/C23H18N8O14S/c24-21-26-7(5-46-21)9(29-45-22(1-2-22)19(39)40)12(32)25-6-4-43-31(15(6)35)23(20(41)42)3-8(18(38)44-23)30-16(36)10-11(17(30)37)28-14(34)13(33)27-10/h5-6,8H,1-4H2,(H2,24,26)(H,25,32)(H,27,33)(H,28,34)(H,39,40)(H,41,42)/b29-9-/t6-,8-,23?/m0/s1
• InChIKey: JURRVMQLJGUJEB-QFCBAXRMSA-N
• XLogP: -3.91
• TPSA: 323.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.51
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid?

The IUPAC name of (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid (CID 174186946) is (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid.

What is the SMILES notation for (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid?

The canonical SMILES for (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5[nH]c(=O)c(=O)[nH]c5C4=O)C(=O)O3)C2=O)cs1.

What is the InChIKey of (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid?

The InChIKey is JURRVMQLJGUJEB-QFCBAXRMSA-N. The full InChI is InChI=1S/C23H18N8O14S/c24-21-26-7(5-46-21)9(29-45-22(1-2-22)19(39)40)12(32)25-6-4-43-31(15(6)35)23(20(41)42)3-8(18(38)44-23)30-16(36)10-11(17(30)37)28-14(34)13(33)27-10/h5-6,8H,1-4H2,(H2,24,26)(H,25,32)(H,27,33)(H,28,34)(H,39,40)(H,41,42)/b29-9-/t6-,8-,23?/m0/s1.

What are the key properties of (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid?

(4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid has a molecular weight of 662.51 g/mol, XLogP of -3.91, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[(4S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-(2,3,5,7-tetraoxo-1,4-dihydropyrrolo[3,4-b]pyrazin-6-yl)oxolane-2-carboxylic acid is sourced from PubChem (CID 174186946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).