tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C37H47N7O5 — CID 22252836

About tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 22252836) has the molecular formula C37H47N7O5 and a molecular weight of 669.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 22252836
• Molecular Formula: C37H47N7O5
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.36
• IUPAC Name: tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC1CCN(C(=O)C(c2ccccc2)n2cnc(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)CC1
• InChI: InChI=1S/C37H47N7O5/c1-24-16-18-43(19-17-24)33(46)31(25-12-8-7-9-13-25)44-22-30(39-23-44)41-32(45)29(20-26-21-38-28-15-11-10-14-27(26)28)40-34(47)37(5,6)42-35(48)49-36(2,3)4/h7-15,21-24,29,31,38H,16-20H2,1-6H3,(H,40,47)(H,41,45)(H,42,48)
• InChIKey: PXLDCIVHVKRQRS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 150.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 22252836) is tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC1CCN(C(=O)C(c2ccccc2)n2cnc(NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)CC1.

What is the InChIKey of tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is PXLDCIVHVKRQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O5/c1-24-16-18-43(19-17-24)33(46)31(25-12-8-7-9-13-25)44-22-30(39-23-44)41-32(45)29(20-26-21-38-28-15-11-10-14-27(26)28)40-34(47)37(5,6)42-35(48)49-36(2,3)4/h7-15,21-24,29,31,38H,16-20H2,1-6H3,(H,40,47)(H,41,45)(H,42,48).

What are the key properties of tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 669.83 g/mol, XLogP of 5.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22252836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).