tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate

C33H43N3O6 — CID 59494341

About tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate

tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate (PubChem CID 59494341) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate
• PubChem CID: 59494341
• Molecular Formula: C33H43N3O6
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.32
• IUPAC Name: tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)C[C@@H](COc3ccccc3)O2)C2CC2)c2ccccc21
• InChI: InChI=1S/C33H43N3O6/c1-33(2,3)42-32(38)35-21-27(23-40-26-11-6-5-7-12-26)41-30(22-35)31(37)36(25-15-16-25)20-24-19-34(17-10-18-39-4)29-14-9-8-13-28(24)29/h5-9,11-14,19,25,27,30H,10,15-18,20-23H2,1-4H3/t27-,30?/m0/s1
• InChIKey: ZRNJPJPFMWKRHH-CEBUJLNPSA-N
• XLogP: 5.25
• TPSA: 82.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate (CID 59494341) is tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate is COCCCn1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)C[C@@H](COc3ccccc3)O2)C2CC2)c2ccccc21.

What is the InChIKey of tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate?

The InChIKey is ZRNJPJPFMWKRHH-CEBUJLNPSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-33(2,3)42-32(38)35-21-27(23-40-26-11-6-5-7-12-26)41-30(22-35)31(37)36(25-15-16-25)20-24-19-34(17-10-18-39-4)29-14-9-8-13-28(24)29/h5-9,11-14,19,25,27,30H,10,15-18,20-23H2,1-4H3/t27-,30?/m0/s1.

What are the key properties of tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate?

tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate has a molecular weight of 577.72 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 59494341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).