(3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid

C29H42N2O5Si — CID 67747525

About (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid

(3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid (PubChem CID 67747525) has the molecular formula C29H42N2O5Si and a molecular weight of 526.75 g/mol. Its IUPAC name is (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid
• PubChem CID: 67747525
• Molecular Formula: C29H42N2O5Si
• Molecular Weight: 526.75 g/mol
• Exact Mass: 526.29
• IUPAC Name: (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid
• SMILES: CC(C)C(C)(C)[Si](C)(C)Oc1ccc(C(=O)N[C@@H]2CN(C(=O)O)CCC[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C29H42N2O5Si/c1-21(2)29(3,4)37(5,6)36-24-16-14-23(15-17-24)27(32)30-25-19-31(28(33)34)18-10-13-26(25)35-20-22-11-8-7-9-12-22/h7-9,11-12,14-17,21,25-26H,10,13,18-20H2,1-6H3,(H,30,32)(H,33,34)/t25-,26-/m1/s1
• InChIKey: GGRFXMQSNNUMSC-CLJLJLNGSA-N
• XLogP: 6.16
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.75
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid?

The IUPAC name of (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid (CID 67747525) is (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid?

The canonical SMILES for (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid is CC(C)C(C)(C)[Si](C)(C)Oc1ccc(C(=O)N[C@@H]2CN(C(=O)O)CCC[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid?

The InChIKey is GGRFXMQSNNUMSC-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H42N2O5Si/c1-21(2)29(3,4)37(5,6)36-24-16-14-23(15-17-24)27(32)30-25-19-31(28(33)34)18-10-13-26(25)35-20-22-11-8-7-9-12-22/h7-9,11-12,14-17,21,25-26H,10,13,18-20H2,1-6H3,(H,30,32)(H,33,34)/t25-,26-/m1/s1.

What are the key properties of (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid?

(3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid has a molecular weight of 526.75 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid is sourced from PubChem (CID 67747525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).