tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate

C33H47IN4O5Si — CID 140891559

About tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 140891559) has the molecular formula C33H47IN4O5Si and a molecular weight of 734.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 140891559
• Molecular Formula: C33H47IN4O5Si
• Molecular Weight: 734.75 g/mol
• Exact Mass: 734.24
• IUPAC Name: tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2ccnc3c2c(I)cn3COCC[Si](C)(C)C)cc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C33H47IN4O5Si/c1-33(2,3)43-32(40)37-27(31(39)36-24-10-8-7-9-11-24)20-23-12-14-25(15-13-23)42-28-16-17-35-30-29(28)26(34)21-38(30)22-41-18-19-44(4,5)6/h12-17,21,24,27H,7-11,18-20,22H2,1-6H3,(H,36,39)(H,37,40)/t27-/m0/s1
• InChIKey: PKIRBHRZPNOMIW-MHZLTWQESA-N
• XLogP: 7.63
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.75
LogP ≤ 5	7.63
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate (CID 140891559) is tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2ccnc3c2c(I)cn3COCC[Si](C)(C)C)cc1)C(=O)NC1CCCCC1.

What is the InChIKey of tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is PKIRBHRZPNOMIW-MHZLTWQESA-N. The full InChI is InChI=1S/C33H47IN4O5Si/c1-33(2,3)43-32(40)37-27(31(39)36-24-10-8-7-9-11-24)20-23-12-14-25(15-13-23)42-28-16-17-35-30-29(28)26(34)21-38(30)22-41-18-19-44(4,5)6/h12-17,21,24,27H,7-11,18-20,22H2,1-6H3,(H,36,39)(H,37,40)/t27-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 734.75 g/mol, XLogP of 7.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(cyclohexylamino)-3-[4-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 140891559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).