9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

C39H45N3O7 — CID 22877917

About 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (PubChem CID 22877917) has the molecular formula C39H45N3O7 and a molecular weight of 667.80 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
• PubChem CID: 22877917
• Molecular Formula: C39H45N3O7
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.33
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
• SMILES: CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1N
• InChI: InChI=1S/C21H24N2O3.C18H21NO4/c1-13(2)11-19(20(22)24)23-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18;1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h3-10,13,18-19H,11-12H2,1-2H3,(H2,22,24)(H,23,25);5-11H,19H2,1-4H3/b;6-5-/t19-;/m0./s1
• InChIKey: CYWBMKQFCAKDDY-GCRZSTFDSA-N
• XLogP: 6.90
• TPSA: 144.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (CID 22877917) is 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1N.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

The InChIKey is CYWBMKQFCAKDDY-GCRZSTFDSA-N. The full InChI is InChI=1S/C21H24N2O3.C18H21NO4/c1-13(2)11-19(20(22)24)23-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18;1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h3-10,13,18-19H,11-12H2,1-2H3,(H2,22,24)(H,23,25);5-11H,19H2,1-4H3/b;6-5-/t19-;/m0./s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline has a molecular weight of 667.80 g/mol, XLogP of 6.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is sourced from PubChem (CID 22877917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).