tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C33H52N4O7 — CID 58355174

About tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 58355174) has the molecular formula C33H52N4O7 and a molecular weight of 616.80 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• PubChem CID: 58355174
• Molecular Formula: C33H52N4O7
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.38
• IUPAC Name: tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• SMILES: COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)cc2c1C(=O)CCC2
• InChI: InChI=1S/C33H52N4O7/c1-23(2)20-37(31(40)27-19-24-10-9-11-28(38)29(24)36(27)12-7-8-15-42-6)26-18-25(30(39)34-13-16-43-17-14-34)21-35(22-26)32(41)44-33(3,4)5/h19,23,25-26H,7-18,20-22H2,1-6H3/t25-,26+/m1/s1
• InChIKey: BOYIGSXTKMINNE-FTJBHMTQSA-N
• XLogP: 4.02
• TPSA: 110.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 58355174) is tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)cc2c1C(=O)CCC2.

What is the InChIKey of tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The InChIKey is BOYIGSXTKMINNE-FTJBHMTQSA-N. The full InChI is InChI=1S/C33H52N4O7/c1-23(2)20-37(31(40)27-19-24-10-9-11-28(38)29(24)36(27)12-7-8-15-42-6)26-18-25(30(39)34-13-16-43-17-14-34)21-35(22-26)32(41)44-33(3,4)5/h19,23,25-26H,7-18,20-22H2,1-6H3/t25-,26+/m1/s1.

What are the key properties of tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 616.80 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[[1-(4-methoxybutyl)-7-oxo-5,6-dihydro-4H-indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 58355174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).