tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate

C40H47N7O4 — CID 58005888

About tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate (PubChem CID 58005888) has the molecular formula C40H47N7O4 and a molecular weight of 689.86 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 58005888
• Molecular Formula: C40H47N7O4
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.37
• IUPAC Name: tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(-c4nn[nH]n4)cc3)c2)C2CC2)c2ccccc21
• InChI: InChI=1S/C40H47N7O4/c1-40(2,3)51-39(49)46-21-19-33(30-10-7-9-29(23-30)27-13-15-28(16-14-27)37-41-43-44-42-37)35(26-46)38(48)47(32-17-18-32)25-31-24-45(20-8-22-50-4)36-12-6-5-11-34(31)36/h5-7,9-16,23-24,32-33,35H,8,17-22,25-26H2,1-4H3,(H,41,42,43,44)/t33-,35+/m1/s1
• InChIKey: FVSJZZHPHYSSDF-OQBISYOISA-N
• XLogP: 7.06
• TPSA: 118.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
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 (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate (CID 58005888) is tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]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-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(-c4nn[nH]n4)cc3)c2)C2CC2)c2ccccc21.

What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate?

The InChIKey is FVSJZZHPHYSSDF-OQBISYOISA-N. The full InChI is InChI=1S/C40H47N7O4/c1-40(2,3)51-39(49)46-21-19-33(30-10-7-9-29(23-30)27-13-15-28(16-14-27)37-41-43-44-42-37)35(26-46)38(48)47(32-17-18-32)25-31-24-45(20-8-22-50-4)36-12-6-5-11-34(31)36/h5-7,9-16,23-24,32-33,35H,8,17-22,25-26H2,1-4H3,(H,41,42,43,44)/t33-,35+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate has a molecular weight of 689.86 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).