(4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C74H71N9O28S2 — CID 172929421

About (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

(4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 172929421) has the molecular formula C74H71N9O28S2 and a molecular weight of 1598.55 g/mol. Its IUPAC name is (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

• Compound Name: (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• PubChem CID: 172929421
• Molecular Formula: C74H71N9O28S2
• Molecular Weight: 1598.55 g/mol
• Exact Mass: 1597.38
• IUPAC Name: (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• SMILES: CC(C)(O/N=C(\C(=O)C[C@H]1CON(C2(C(=O)O)C[C@@H](N3C(=O)c4cc(O)c(O)cc4C3=O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@H]2CON(C3(C(=O)OC(C)(C)C)C[C@@H](N4C(=O)c5cc6c(cc5C4=O)OC(c4ccccc4)(c4ccccc4)O6)C(=O)O3)C2=O)cs1
• InChI: InChI=1S/C48H48N4O14S.C26H23N5O14S/c1-26-49-32(25-67-26)37(50-66-46(8,9)42(58)64-44(2,3)4)34(53)20-27-24-60-52(38(27)54)47(43(59)65-45(5,6)7)23-33(41(57)63-47)51-39(55)30-21-35-36(22-31(30)40(51)56)62-48(61-35,28-16-12-10-13-17-28)29-18-14-11-15-19-29;1-25(2,22(39)40)45-29-17(12-8-46-24(27)28-12)16(34)3-9-7-43-31(18(9)35)26(23(41)42)6-13(21(38)44-26)30-19(36)10-4-14(32)15(33)5-11(10)20(30)37/h10-19,21-22,25,27,33H,20,23-24H2,1-9H3;4-5,8-9,13,32-33H,3,6-7H2,1-2H3,(H2,27,28)(H,39,40)(H,41,42)/b50-37-;29-17-/t27-,33+,47?;9-,13+,26?/m00/s1
• InChIKey: WJYWTSONAKTKIV-FSOPBFAJSA-N
• XLogP: 5.43
• TPSA: 501.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The IUPAC name of (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 172929421) is (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

What is the SMILES notation for (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The canonical SMILES for (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is CC(C)(O/N=C(\C(=O)C[C@H]1CON(C2(C(=O)O)C[C@@H](N3C(=O)c4cc(O)c(O)cc4C3=O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@H]2CON(C3(C(=O)OC(C)(C)C)C[C@@H](N4C(=O)c5cc6c(cc5C4=O)OC(c4ccccc4)(c4ccccc4)O6)C(=O)O3)C2=O)cs1.

What is the InChIKey of (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The InChIKey is WJYWTSONAKTKIV-FSOPBFAJSA-N. The full InChI is InChI=1S/C48H48N4O14S.C26H23N5O14S/c1-26-49-32(25-67-26)37(50-66-46(8,9)42(58)64-44(2,3)4)34(53)20-27-24-60-52(38(27)54)47(43(59)65-45(5,6)7)23-33(41(57)63-47)51-39(55)30-21-35-36(22-31(30)40(51)56)62-48(61-35,28-16-12-10-13-17-28)29-18-14-11-15-19-29;1-25(2,22(39)40)45-29-17(12-8-46-24(27)28-12)16(34)3-9-7-43-31(18(9)35)26(23(41)42)6-13(21(38)44-26)30-19(36)10-4-14(32)15(33)5-11(10)20(30)37/h10-19,21-22,25,27,33H,20,23-24H2,1-9H3;4-5,8-9,13,32-33H,3,6-7H2,1-2H3,(H2,27,28)(H,39,40)(H,41,42)/b50-37-;29-17-/t27-,33+,47?;9-,13+,26?/m00/s1.

What are the key properties of (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

(4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 1598.55 g/mol, XLogP of 5.43, 22 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;tert-butyl (4R)-4-(5,7-dioxo-2,2-diphenyl-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(4S)-4-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 172929421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).