ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate

C37H53ClN2O7 — CID 508357

About ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate

ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate (PubChem CID 508357) has the molecular formula C37H53ClN2O7 and a molecular weight of 673.29 g/mol. Its IUPAC name is ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate
• PubChem CID: 508357
• Molecular Formula: C37H53ClN2O7
• Molecular Weight: 673.29 g/mol
• Exact Mass: 672.35
• IUPAC Name: ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate
• SMILES: CCCCCCCCCCCCN(C(=O)Nc1ccc(Cl)cc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1
• InChI: InChI=1S/C37H53ClN2O7/c1-5-7-8-9-10-11-12-13-14-18-25-40(36(42)39-28-23-21-27(38)22-24-28)30(26-31(41)43-6-2)32-33(44-29-19-16-15-17-20-29)34-35(45-32)47-37(3,4)46-34/h15-17,19-24,30,32-35H,5-14,18,25-26H2,1-4H3,(H,39,42)/t30-,32?,33-,34+,35+/m0/s1
• InChIKey: BQOIWSZCHFLLAW-AWIDCORPSA-N
• XLogP: 8.74
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.29
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate?

The IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate (CID 508357) is ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate.

What is the SMILES notation for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate?

The canonical SMILES for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate is CCCCCCCCCCCCN(C(=O)Nc1ccc(Cl)cc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1.

What is the InChIKey of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate?

The InChIKey is BQOIWSZCHFLLAW-AWIDCORPSA-N. The full InChI is InChI=1S/C37H53ClN2O7/c1-5-7-8-9-10-11-12-13-14-18-25-40(36(42)39-28-23-21-27(38)22-24-28)30(26-31(41)43-6-2)32-33(44-29-19-16-15-17-20-29)34-35(45-32)47-37(3,4)46-34/h15-17,19-24,30,32-35H,5-14,18,25-26H2,1-4H3,(H,39,42)/t30-,32?,33-,34+,35+/m0/s1.

What are the key properties of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate?

ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate has a molecular weight of 673.29 g/mol, XLogP of 8.74, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecylamino]propanoate is sourced from PubChem (CID 508357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).