tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate

C30H49N5O4Si — CID 167525679

About tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate (PubChem CID 167525679) has the molecular formula C30H49N5O4Si and a molecular weight of 571.84 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 167525679
• Molecular Formula: C30H49N5O4Si
• Molecular Weight: 571.84 g/mol
• Exact Mass: 571.36
• IUPAC Name: tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate
• SMILES: Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)cn1
• InChI: InChI=1S/C30H49N5O4Si/c1-21-26(22(2)35(34-21)20-38-17-18-40(6,7)8)25-16-15-24(19-31-25)32-28(36)27(23-13-11-9-10-12-14-23)33-29(37)39-30(3,4)5/h15-16,19,23,27H,9-14,17-18,20H2,1-8H3,(H,32,36)(H,33,37)/t27-/m0/s1
• InChIKey: RHBFCAVKKKQTMW-MHZLTWQESA-N
• XLogP: 6.68
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.84
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate (CID 167525679) is tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)cn1.

What is the InChIKey of tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate?

The InChIKey is RHBFCAVKKKQTMW-MHZLTWQESA-N. The full InChI is InChI=1S/C30H49N5O4Si/c1-21-26(22(2)35(34-21)20-38-17-18-40(6,7)8)25-16-15-24(19-31-25)32-28(36)27(23-13-11-9-10-12-14-23)33-29(37)39-30(3,4)5/h15-16,19,23,27H,9-14,17-18,20H2,1-8H3,(H,32,36)(H,33,37)/t27-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate has a molecular weight of 571.84 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 167525679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).