methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H36N4O3 — CID 71079656

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71079656) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71079656
• Molecular Formula: C26H36N4O3
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.28
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC/C=C(\CC)c1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1
• InChI: InChI=1S/C26H36N4O3/c1-6-9-18(7-2)19-11-13-20(14-12-19)21-16-27-24(28-21)22-10-8-15-30(22)25(31)23(17(3)4)29-26(32)33-5/h9,11-14,16-17,22-23H,6-8,10,15H2,1-5H3,(H,27,28)(H,29,32)/b18-9+/t22-,23-/m0/s1
• InChIKey: AADZWQFLBXLKLC-QMVSMQPQSA-N
• XLogP: 5.32
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71079656) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC/C=C(\CC)c1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AADZWQFLBXLKLC-QMVSMQPQSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-6-9-18(7-2)19-11-13-20(14-12-19)21-16-27-24(28-21)22-10-8-15-30(22)25(31)23(17(3)4)29-26(32)33-5/h9,11-14,16-17,22-23H,6-8,10,15H2,1-5H3,(H,27,28)(H,29,32)/b18-9+/t22-,23-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 452.60 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(E)-hex-3-en-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71079656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).