1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C30H38N4O9S — CID 23387914

About 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23387914) has the molecular formula C30H38N4O9S and a molecular weight of 630.72 g/mol. Its IUPAC name is 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23387914
• Molecular Formula: C30H38N4O9S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.24
• IUPAC Name: 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(OC(=O)OCC1CCCCC1)OC(=O)C1=C(c2cn3cnc(C(=O)CC(=O)N(C)C)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C30H38N4O9S/c1-15-22(20-12-33-14-31-24(28(33)44-20)19(36)11-21(37)32(4)5)26(34-25(15)23(16(2)35)27(34)38)29(39)42-17(3)43-30(40)41-13-18-9-7-6-8-10-18/h12,14-18,23,25,35H,6-11,13H2,1-5H3/t15-,16+,17?,23+,25+/m0/s1
• InChIKey: QHWPDIHDJHUYEW-LJSKFMDXSA-N
• XLogP: 3.25
• TPSA: 157.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23387914) is 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(OC(=O)OCC1CCCCC1)OC(=O)C1=C(c2cn3cnc(C(=O)CC(=O)N(C)C)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is QHWPDIHDJHUYEW-LJSKFMDXSA-N. The full InChI is InChI=1S/C30H38N4O9S/c1-15-22(20-12-33-14-31-24(28(33)44-20)19(36)11-21(37)32(4)5)26(34-25(15)23(16(2)35)27(34)38)29(39)42-17(3)43-30(40)41-13-18-9-7-6-8-10-18/h12,14-18,23,25,35H,6-11,13H2,1-5H3/t15-,16+,17?,23+,25+/m0/s1.

What are the key properties of 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 630.72 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethoxycarbonyloxy)ethyl (4S,5R,6S)-3-[7-[3-(dimethylamino)-3-oxopropanoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23387914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).