tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate

About tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate

tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 57112296) has the molecular formula C32H42N4O6Si and a molecular weight of 606.80 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name	tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID	57112296
Molecular Formula	C32H42N4O6Si
Molecular Weight	606.80 g/mol
Exact Mass	606.29
IUPAC Name	tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate
SMILES	CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2c[nH]c3ccccc23)N1C(=O)CNC(=O)Nc1cccc(C(=O)OCC[Si](C)(C)C)c1
InChI	InChI=1S/C32H42N4O6Si/c1-32(2,3)42-30(39)27-15-14-26(24-19-33-25-13-8-7-12-23(24)25)36(27)28(37)20-34-31(40)35-22-11-9-10-21(18-22)29(38)41-16-17-43(4,5)6/h7-13,18-19,26-27,33H,14-17,20H2,1-6H3,(H2,34,35,40)/t26-,27+/m1/s1
InChIKey	UALNZTSKNXOAIN-SXOMAYOGSA-N
XLogP	5.86
TPSA	129.83 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate (CID 57112296) is tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2c[nH]c3ccccc23)N1C(=O)CNC(=O)Nc1cccc(C(=O)OCC[Si](C)(C)C)c1.

What is the InChIKey of tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate?

The InChIKey is UALNZTSKNXOAIN-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H42N4O6Si/c1-32(2,3)42-30(39)27-15-14-26(24-19-33-25-13-8-7-12-23(24)25)36(27)28(37)20-34-31(40)35-22-11-9-10-21(18-22)29(38)41-16-17-43(4,5)6/h7-13,18-19,26-27,33H,14-17,20H2,1-6H3,(H2,34,35,40)/t26-,27+/m1/s1.

What are the key properties of tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate?

tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 606.80 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57112296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).