tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate

C41H48N4O4 — CID 58005773

About tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate (PubChem CID 58005773) has the molecular formula C41H48N4O4 and a molecular weight of 660.86 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate
• PubChem CID: 58005773
• Molecular Formula: C41H48N4O4
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.37
• IUPAC Name: tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc4cc[nH]c4c3)c2)C2CC2)c2ccccc21
• InChI: InChI=1S/C41H48N4O4/c1-41(2,3)49-40(47)44-21-18-34(31-10-7-9-29(23-31)30-14-13-28-17-19-42-37(28)24-30)36(27-44)39(46)45(33-15-16-33)26-32-25-43(20-8-22-48-4)38-12-6-5-11-35(32)38/h5-7,9-14,17,19,23-25,33-34,36,42H,8,15-16,18,20-22,26-27H2,1-4H3/t34-,36+/m1/s1
• InChIKey: JDAWAUCDUYKVRX-VHFKIGOXSA-N
• XLogP: 8.36
• TPSA: 79.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate (CID 58005773) is tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc4cc[nH]c4c3)c2)C2CC2)c2ccccc21.

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

The InChIKey is JDAWAUCDUYKVRX-VHFKIGOXSA-N. The full InChI is InChI=1S/C41H48N4O4/c1-41(2,3)49-40(47)44-21-18-34(31-10-7-9-29(23-31)30-14-13-28-17-19-42-37(28)24-30)36(27-44)39(46)45(33-15-16-33)26-32-25-43(20-8-22-48-4)38-12-6-5-11-35(32)38/h5-7,9-14,17,19,23-25,33-34,36,42H,8,15-16,18,20-22,26-27H2,1-4H3/t34-,36+/m1/s1.

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

tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 660.86 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).