ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate

C28H44N2O7 — CID 508345

About ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate

ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate (PubChem CID 508345) has the molecular formula C28H44N2O7 and a molecular weight of 520.67 g/mol. Its IUPAC name is ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate
• PubChem CID: 508345
• Molecular Formula: C28H44N2O7
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.31
• IUPAC Name: ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate
• SMILES: CCCCCCCN(C(=O)NCc1ccccc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
• InChI: InChI=1S/C28H44N2O7/c1-6-8-9-10-14-17-30(27(32)29-19-20-15-12-11-13-16-20)21(18-22(31)34-7-2)23-24(33-5)25-26(35-23)37-28(3,4)36-25/h11-13,15-16,21,23-26H,6-10,14,17-19H2,1-5H3,(H,29,32)/t21-,23?,24-,25+,26+/m0/s1
• InChIKey: NNISZCBKRHTXSI-VARAPWLTSA-N
• XLogP: 4.38
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.38
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)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate?

The IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate (CID 508345) is ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate.

What is the SMILES notation for ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate?

The canonical SMILES for ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate is CCCCCCCN(C(=O)NCc1ccccc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.

What is the InChIKey of ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate?

The InChIKey is NNISZCBKRHTXSI-VARAPWLTSA-N. The full InChI is InChI=1S/C28H44N2O7/c1-6-8-9-10-14-17-30(27(32)29-19-20-15-12-11-13-16-20)21(18-22(31)34-7-2)23-24(33-5)25-26(35-23)37-28(3,4)36-25/h11-13,15-16,21,23-26H,6-10,14,17-19H2,1-5H3,(H,29,32)/t21-,23?,24-,25+,26+/m0/s1.

What are the key properties of ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate?

ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate has a molecular weight of 520.67 g/mol, XLogP of 4.38, 14 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)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate is sourced from PubChem (CID 508345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).