ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate

C33H37ClN2O7 — CID 24825642

About ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate

ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate (PubChem CID 24825642) has the molecular formula C33H37ClN2O7 and a molecular weight of 609.12 g/mol. Its IUPAC name is ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate
• PubChem CID: 24825642
• Molecular Formula: C33H37ClN2O7
• Molecular Weight: 609.12 g/mol
• Exact Mass: 608.23
• IUPAC Name: ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate
• SMILES: CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C33H37ClN2O7/c1-4-39-27(37)19-26(36(20-22-11-7-5-8-12-22)32(38)35-25-17-15-24(34)16-18-25)28-29(40-21-23-13-9-6-10-14-23)30-31(41-28)43-33(2,3)42-30/h5-18,26,28-31H,4,19-21H2,1-3H3,(H,35,38)/t26?,28?,29-,30+,31+/m1/s1
• InChIKey: GYBYBJSCUCTPDL-WXVDCZAISA-N
• XLogP: 6.16
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.12
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate?

The IUPAC name of ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate (CID 24825642) is ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate?

The canonical SMILES for ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate is CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate?

The InChIKey is GYBYBJSCUCTPDL-WXVDCZAISA-N. The full InChI is InChI=1S/C33H37ClN2O7/c1-4-39-27(37)19-26(36(20-22-11-7-5-8-12-22)32(38)35-25-17-15-24(34)16-18-25)28-29(40-21-23-13-9-6-10-14-23)30-31(41-28)43-33(2,3)42-30/h5-18,26,28-31H,4,19-21H2,1-3H3,(H,35,38)/t26?,28?,29-,30+,31+/m1/s1.

What are the key properties of ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate?

ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate has a molecular weight of 609.12 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-chlorophenyl)carbamoyl]amino]propanoate is sourced from PubChem (CID 24825642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).