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

C34H45N3O6 — CID 59494826

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

tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate (PubChem CID 59494826) has the molecular formula C34H45N3O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate
• PubChem CID: 59494826
• Molecular Formula: C34H45N3O6
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.33
• IUPAC Name: tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](COCc3ccccc3)O2)C2CC2)c2ccccc21
• InChI: InChI=1S/C34H45N3O6/c1-34(2,3)43-33(39)36-21-28(24-41-23-25-11-6-5-7-12-25)42-31(22-36)32(38)37(27-15-16-27)20-26-19-35(17-10-18-40-4)30-14-9-8-13-29(26)30/h5-9,11-14,19,27-28,31H,10,15-18,20-24H2,1-4H3/t28-,31+/m0/s1
• InChIKey: IWLQBYHDKSODBX-QCENPCRXSA-N
• XLogP: 5.39
• TPSA: 82.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	5.39
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 (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate (CID 59494826) is tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](COCc3ccccc3)O2)C2CC2)c2ccccc21.

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

The InChIKey is IWLQBYHDKSODBX-QCENPCRXSA-N. The full InChI is InChI=1S/C34H45N3O6/c1-34(2,3)43-33(39)36-21-28(24-41-23-25-11-6-5-7-12-25)42-31(22-36)32(38)37(27-15-16-27)20-26-19-35(17-10-18-40-4)30-14-9-8-13-29(26)30/h5-9,11-14,19,27-28,31H,10,15-18,20-24H2,1-4H3/t28-,31+/m0/s1.

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

tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate has a molecular weight of 591.75 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 59494826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).