tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C36H48N4O5 — CID 59356600

About tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 59356600) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• PubChem CID: 59356600
• Molecular Formula: C36H48N4O5
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.36
• IUPAC Name: tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• SMILES: CC(C)CN(C(=O)c1cc2ccccc2n1CCc1ccccc1)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C36H48N4O5/c1-26(2)23-40(34(42)32-22-28-13-9-10-14-31(28)39(32)16-15-27-11-7-6-8-12-27)30-21-29(33(41)37-17-19-44-20-18-37)24-38(25-30)35(43)45-36(3,4)5/h6-14,22,26,29-30H,15-21,23-25H2,1-5H3/t29-,30+/m1/s1
• InChIKey: OKZUUJYJUICSBA-IHLOFXLRSA-N
• XLogP: 5.47
• TPSA: 84.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 59356600) is tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is CC(C)CN(C(=O)c1cc2ccccc2n1CCc1ccccc1)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The InChIKey is OKZUUJYJUICSBA-IHLOFXLRSA-N. The full InChI is InChI=1S/C36H48N4O5/c1-26(2)23-40(34(42)32-22-28-13-9-10-14-31(28)39(32)16-15-27-11-7-6-8-12-27)30-21-29(33(41)37-17-19-44-20-18-37)24-38(25-30)35(43)45-36(3,4)5/h6-14,22,26,29-30H,15-21,23-25H2,1-5H3/t29-,30+/m1/s1.

What are the key properties of tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 616.80 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 59356600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).