tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane

C92H100N8O29S4 — CID 172929434

About tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane

tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane (PubChem CID 172929434) has the molecular formula C92H100N8O29S4 and a molecular weight of 1910.11 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane
• PubChem CID: 172929434
• Molecular Formula: C92H100N8O29S4
• Molecular Weight: 1910.11 g/mol
• Exact Mass: 1908.55
• IUPAC Name: tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane
• SMILES: C.CC(=O)C(=O)C[C@@H](C(=O)O)N1C(=O)c2cc3c(cc2S1(=O)=O)OC(c1ccccc1)(c1ccccc1)O3.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)CC(CN)CO)cs1.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(cc5S4(=O)=O)OC(c4ccccc4)(c4ccccc4)O6)C(=O)O3)C2=O)cs1
• InChI: InChI=1S/C47H48N4O15S2.C26H19NO9S.C18H29N3O5S.CH4/c1-26-48-31(25-67-26)37(49-66-45(8,9)41(56)64-43(2,3)4)33(52)20-27-24-60-51(38(27)53)46(42(57)65-44(5,6)7)23-32(40(55)63-46)50-39(54)30-21-34-35(22-36(30)68(50,58)59)62-47(61-34,28-16-12-10-13-17-28)29-18-14-11-15-19-29;1-15(28)20(29)13-19(25(31)32)27-24(30)18-12-21-22(14-23(18)37(27,33)34)36-26(35-21,16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-11-20-13(10-27-11)15(14(23)7-12(8-19)9-22)21-26-18(5,6)16(24)25-17(2,3)4;/h10-19,21-22,25,27,32H,20,23-24H2,1-9H3;2-12,14,19H,13H2,1H3,(H,31,32);10,12,22H,7-9,19H2,1-6H3;1H4/b49-37-;;21-15-;/t27-,32-,46?;19-;;/m00../s1
• InChIKey: XGFPPFCYPYXMKC-OOIODRAESA-N
• XLogP: 10.47
• TPSA: 501.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.11
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane?

The IUPAC name of tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane (CID 172929434) is tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane.

What is the SMILES notation for tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane?

The canonical SMILES for tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane is C.CC(=O)C(=O)C[C@@H](C(=O)O)N1C(=O)c2cc3c(cc2S1(=O)=O)OC(c1ccccc1)(c1ccccc1)O3.Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)CC(CN)CO)cs1.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(cc5S4(=O)=O)OC(c4ccccc4)(c4ccccc4)O6)C(=O)O3)C2=O)cs1.

What is the InChIKey of tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane?

The InChIKey is XGFPPFCYPYXMKC-OOIODRAESA-N. The full InChI is InChI=1S/C47H48N4O15S2.C26H19NO9S.C18H29N3O5S.CH4/c1-26-48-31(25-67-26)37(49-66-45(8,9)41(56)64-43(2,3)4)33(52)20-27-24-60-51(38(27)53)46(42(57)65-44(5,6)7)23-32(40(55)63-46)50-39(54)30-21-34-35(22-36(30)68(50,58)59)62-47(61-34,28-16-12-10-13-17-28)29-18-14-11-15-19-29;1-15(28)20(29)13-19(25(31)32)27-24(30)18-12-21-22(14-23(18)37(27,33)34)36-26(35-21,16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-11-20-13(10-27-11)15(14(23)7-12(8-19)9-22)21-26-18(5,6)16(24)25-17(2,3)4;/h10-19,21-22,25,27,32H,20,23-24H2,1-9H3;2-12,14,19H,13H2,1H3,(H,31,32);10,12,22H,7-9,19H2,1-6H3;1H4/b49-37-;;21-15-;/t27-,32-,46?;19-;;/m00../s1.

What are the key properties of tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane?

tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane has a molecular weight of 1910.11 g/mol, XLogP of 10.47, 28 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[(4R)-4-(aminomethyl)-5-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopentylidene]amino]oxy-2-methylpropanoate;tert-butyl (4S)-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-oxo-4-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)oxolane-2-carboxylate;(2S)-4,5-dioxo-2-(1,1,3-trioxo-6,6-diphenyl-[1,3]dioxolo[4,5-f][1,2]benzothiazol-2-yl)hexanoic acid;methane is sourced from PubChem (CID 172929434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).