tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate

C26H36BrN3O5 — CID 67148800

About tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate (PubChem CID 67148800) has the molecular formula C26H36BrN3O5 and a molecular weight of 550.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate
• PubChem CID: 67148800
• Molecular Formula: C26H36BrN3O5
• Molecular Weight: 550.49 g/mol
• Exact Mass: 549.18
• IUPAC Name: tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate
• SMILES: CC(C)CN(C(=O)CCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1c(Br)oc2ccccc12
• InChI: InChI=1S/C26H36BrN3O5/c1-17(2)16-30(22(31)12-13-28-24(32)35-26(3,4)5)25(33)29-14-8-9-18(29)15-20-19-10-6-7-11-21(19)34-23(20)27/h6-7,10-11,17-18H,8-9,12-16H2,1-5H3,(H,28,32)/t18-/m0/s1
• InChIKey: ZAJZHBXMELQMBZ-SFHVURJKSA-N
• XLogP: 5.72
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate (CID 67148800) is tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate is CC(C)CN(C(=O)CCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1c(Br)oc2ccccc12.

What is the InChIKey of tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate?

The InChIKey is ZAJZHBXMELQMBZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H36BrN3O5/c1-17(2)16-30(22(31)12-13-28-24(32)35-26(3,4)5)25(33)29-14-8-9-18(29)15-20-19-10-6-7-11-21(19)34-23(20)27/h6-7,10-11,17-18H,8-9,12-16H2,1-5H3,(H,28,32)/t18-/m0/s1.

What are the key properties of tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate has a molecular weight of 550.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 67148800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).