tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate

C38H49N3O5 — CID 58005702

About tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate (PubChem CID 58005702) has the molecular formula C38H49N3O5 and a molecular weight of 627.83 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate
• PubChem CID: 58005702
• Molecular Formula: C38H49N3O5
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.37
• IUPAC Name: tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(C#CCCCO)c2)C2CC2)c2ccccc21
• InChI: InChI=1S/C38H49N3O5/c1-38(2,3)46-37(44)40-21-19-32(29-14-10-13-28(24-29)12-6-5-9-22-42)34(27-40)36(43)41(31-17-18-31)26-30-25-39(20-11-23-45-4)35-16-8-7-15-33(30)35/h7-8,10,13-16,24-25,31-32,34,42H,5,9,11,17-23,26-27H2,1-4H3/t32-,34+/m1/s1
• InChIKey: CBGFDSHEQPSWMF-CWTKIQHKSA-N
• XLogP: 6.33
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate (CID 58005702) is tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)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-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(C#CCCCO)c2)C2CC2)c2ccccc21.

What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate?

The InChIKey is CBGFDSHEQPSWMF-CWTKIQHKSA-N. The full InChI is InChI=1S/C38H49N3O5/c1-38(2,3)46-37(44)40-21-19-32(29-14-10-13-28(24-29)12-6-5-9-22-42)34(27-40)36(43)41(31-17-18-31)26-30-25-39(20-11-23-45-4)35-16-8-7-15-33(30)35/h7-8,10,13-16,24-25,31-32,34,42H,5,9,11,17-23,26-27H2,1-4H3/t32-,34+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate has a molecular weight of 627.83 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).