4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide

C31H40N2O4Si — CID 23759564

About 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide

4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (PubChem CID 23759564) has the molecular formula C31H40N2O4Si and a molecular weight of 532.76 g/mol. Its IUPAC name is 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
• PubChem CID: 23759564
• Molecular Formula: C31H40N2O4Si
• Molecular Weight: 532.76 g/mol
• Exact Mass: 532.28
• IUPAC Name: 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3ccc(NC(=O)c4ccc(N)cc4)cc3)O[C@@H]2CCO)cc1
• InChI: InChI=1S/C31H40N2O4Si/c1-21-28(37-29(19-20-34)30(21)38(3,4)27-16-14-26(36-2)15-17-27)18-7-22-5-12-25(13-6-22)33-31(35)23-8-10-24(32)11-9-23/h5-6,8-17,21,28-30,34H,7,18-20,32H2,1-4H3,(H,33,35)/t21-,28+,29-,30+/m1/s1
• InChIKey: YWIKPOSULNPZBV-YUJRYHFISA-N
• XLogP: 5.23
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The IUPAC name of 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (CID 23759564) is 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

What is the SMILES notation for 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The canonical SMILES for 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3ccc(NC(=O)c4ccc(N)cc4)cc3)O[C@@H]2CCO)cc1.

What is the InChIKey of 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The InChIKey is YWIKPOSULNPZBV-YUJRYHFISA-N. The full InChI is InChI=1S/C31H40N2O4Si/c1-21-28(37-29(19-20-34)30(21)38(3,4)27-16-14-26(36-2)15-17-27)18-7-22-5-12-25(13-6-22)33-31(35)23-8-10-24(32)11-9-23/h5-6,8-17,21,28-30,34H,7,18-20,32H2,1-4H3,(H,33,35)/t21-,28+,29-,30+/m1/s1.

What are the key properties of 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide has a molecular weight of 532.76 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is sourced from PubChem (CID 23759564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).