methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate

C28H32N2O7S — CID 141455062

IUPACmethyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](c3ccccc3C(=O)OC)O[C@@H]2S1
InChIInChI=1S/C28H32N2O7S/c1-6-30(27(33)37-28(2,3)4)26-29-20-16-21(35-23(31)17-12-8-7-9-13-17)22(36-25(20)38-26)18-14-10-11-15-19(18)24(32)34-5/h7-15,20-22,25H,6,16H2,1-5H3/t20-,21+,22-,25-/m1/s1
InChIKeyJQQCYOJUGDQCRA-WTEVXDJOSA-N
MW540.64 g/mol
LogP5.21
Rot. Bonds5

About methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate

methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate (PubChem CID 141455062) has the molecular formula C28H32N2O7S and a molecular weight of 540.64 g/mol. Its IUPAC name is methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate
PubChem CID141455062
Molecular FormulaC28H32N2O7S
Molecular Weight540.64 g/mol
Exact Mass540.19
IUPAC Namemethyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate
SMILESCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](c3ccccc3C(=O)OC)O[C@@H]2S1
InChIInChI=1S/C28H32N2O7S/c1-6-30(27(33)37-28(2,3)4)26-29-20-16-21(35-23(31)17-12-8-7-9-13-17)22(36-25(20)38-26)18-14-10-11-15-19(18)24(32)34-5/h7-15,20-22,25H,6,16H2,1-5H3/t20-,21+,22-,25-/m1/s1
InChIKeyJQQCYOJUGDQCRA-WTEVXDJOSA-N
XLogP5.21
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate?
The IUPAC name of methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate (CID 141455062) is methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate.
What is the SMILES notation for methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate?
The canonical SMILES for methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate is CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](c3ccccc3C(=O)OC)O[C@@H]2S1.
What is the InChIKey of methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate?
The InChIKey is JQQCYOJUGDQCRA-WTEVXDJOSA-N. The full InChI is InChI=1S/C28H32N2O7S/c1-6-30(27(33)37-28(2,3)4)26-29-20-16-21(35-23(31)17-12-8-7-9-13-17)22(36-25(20)38-26)18-14-10-11-15-19(18)24(32)34-5/h7-15,20-22,25H,6,16H2,1-5H3/t20-,21+,22-,25-/m1/s1.
What are the key properties of methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate?
methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate has a molecular weight of 540.64 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,5R,6S,7aR)-6-benzoyloxy-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]benzoate is sourced from PubChem (CID 141455062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).