2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide

C40H48N2O5 — CID 57028317

About 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide

2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide (PubChem CID 57028317) has the molecular formula C40H48N2O5 and a molecular weight of 636.83 g/mol. Its IUPAC name is 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide
• PubChem CID: 57028317
• Molecular Formula: C40H48N2O5
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.36
• IUPAC Name: 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide
• SMILES: CCCCNC(=O)COc1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccc(OCc3ccccc3)cc1)CCC2
• InChI: InChI=1S/C40H48N2O5/c1-2-3-23-41-40(44)30-47-39-18-17-33-15-10-16-35(24-34(33)25-39)42(26-31-11-6-4-7-12-31)27-36(43)29-46-38-21-19-37(20-22-38)45-28-32-13-8-5-9-14-32/h4-9,11-14,17-22,25,35-36,43H,2-3,10,15-16,23-24,26-30H2,1H3,(H,41,44)/t35?,36-/m0/s1
• InChIKey: VSMBDIFSIPNQLM-UHBYFKDRSA-N
• XLogP: 6.75
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide?

The IUPAC name of 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide (CID 57028317) is 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide.

What is the SMILES notation for 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide?

The canonical SMILES for 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide is CCCCNC(=O)COc1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccc(OCc3ccccc3)cc1)CCC2.

What is the InChIKey of 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide?

The InChIKey is VSMBDIFSIPNQLM-UHBYFKDRSA-N. The full InChI is InChI=1S/C40H48N2O5/c1-2-3-23-41-40(44)30-47-39-18-17-33-15-10-16-35(24-34(33)25-39)42(26-31-11-6-4-7-12-31)27-36(43)29-46-38-21-19-37(20-22-38)45-28-32-13-8-5-9-14-32/h4-9,11-14,17-22,25,35-36,43H,2-3,10,15-16,23-24,26-30H2,1H3,(H,41,44)/t35?,36-/m0/s1.

What are the key properties of 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide?

2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide has a molecular weight of 636.83 g/mol, XLogP of 6.75, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide is sourced from PubChem (CID 57028317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).