3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

C25H30N4O10S2 — CID 172940261

About 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (PubChem CID 172940261) has the molecular formula C25H30N4O10S2 and a molecular weight of 610.67 g/mol. Its IUPAC name is 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

Molecular Properties

• Compound Name: 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• PubChem CID: 172940261
• Molecular Formula: C25H30N4O10S2
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.14
• IUPAC Name: 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• SMILES: COC(=O)NCCO/N=C(\C(=O)C[C@@H]1C(=O)N2[C@@H]1[S@@](=O)C[C@@H]1CC(=O)O[C@@]12C(=O)OCC=C(C)C)c1csc(C)n1
• InChI: InChI=1S/C25H30N4O10S2/c1-13(2)5-7-37-23(33)25-15(9-19(31)39-25)12-41(35)22-16(21(32)29(22)25)10-18(30)20(17-11-40-14(3)27-17)28-38-8-6-26-24(34)36-4/h5,11,15-16,22H,6-10,12H2,1-4H3,(H,26,34)/b28-20-/t15-,16+,22+,25+,41-/m0/s1
• InChIKey: OKRGDNMZTGHGDU-UICWXELUSA-N
• XLogP: 0.80
• TPSA: 179.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The IUPAC name of 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (CID 172940261) is 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

What is the SMILES notation for 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The canonical SMILES for 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is COC(=O)NCCO/N=C(\C(=O)C[C@@H]1C(=O)N2[C@@H]1[S@@](=O)C[C@@H]1CC(=O)O[C@@]12C(=O)OCC=C(C)C)c1csc(C)n1.

What is the InChIKey of 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The InChIKey is OKRGDNMZTGHGDU-UICWXELUSA-N. The full InChI is InChI=1S/C25H30N4O10S2/c1-13(2)5-7-37-23(33)25-15(9-19(31)39-25)12-41(35)22-16(21(32)29(22)25)10-18(30)20(17-11-40-14(3)27-17)28-38-8-6-26-24(34)36-4/h5,11,15-16,22H,6-10,12H2,1-4H3,(H,26,34)/b28-20-/t15-,16+,22+,25+,41-/m0/s1.

What are the key properties of 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate has a molecular weight of 610.67 g/mol, XLogP of 0.80, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is sourced from PubChem (CID 172940261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).