2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H34N4O3 — CID 7364712

About 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 7364712) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 7364712
• Molecular Formula: C22H34N4O3
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.26
• IUPAC Name: 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CC[C@H](C)N(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C22H34N4O3/c1-7-17(2)26(21(28)23-22(3,4)5)16-20(27)25(15-19-11-9-13-29-19)14-18-10-8-12-24(18)6/h8-13,17H,7,14-16H2,1-6H3,(H,23,28)/t17-/m0/s1
• InChIKey: TZHPGSRJRBMMFB-KRWDZBQOSA-N
• XLogP: 3.76
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 7364712) is 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CC[C@H](C)N(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)NC(C)(C)C.

What is the InChIKey of 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is TZHPGSRJRBMMFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-7-17(2)26(21(28)23-22(3,4)5)16-20(27)25(15-19-11-9-13-29-19)14-18-10-8-12-24(18)6/h8-13,17H,7,14-16H2,1-6H3,(H,23,28)/t17-/m0/s1.

What are the key properties of 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 7364712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).