N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide

C26H36N4O4 — CID 71094700

About N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide

N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide (PubChem CID 71094700) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide
• PubChem CID: 71094700
• Molecular Formula: C26H36N4O4
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.27
• IUPAC Name: N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1CCC2CCC(NC(=O)c3coc4ccccc34)C21)C(C)(C)C
• InChI: InChI=1S/C26H36N4O4/c1-15(27-5)23(31)29-22(26(2,3)4)25(33)30-13-12-16-10-11-19(21(16)30)28-24(32)18-14-34-20-9-7-6-8-17(18)20/h6-9,14-16,19,21-22,27H,10-13H2,1-5H3,(H,28,32)(H,29,31)/t15-,16?,19?,21?,22?/m0/s1
• InChIKey: LFKRHTZPPCDUBN-AMTQMGQASA-N
• XLogP: 2.68
• TPSA: 103.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide?

The IUPAC name of N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide (CID 71094700) is N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCC2CCC(NC(=O)c3coc4ccccc34)C21)C(C)(C)C.

What is the InChIKey of N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide?

The InChIKey is LFKRHTZPPCDUBN-AMTQMGQASA-N. The full InChI is InChI=1S/C26H36N4O4/c1-15(27-5)23(31)29-22(26(2,3)4)25(33)30-13-12-16-10-11-19(21(16)30)28-24(32)18-14-34-20-9-7-6-8-17(18)20/h6-9,14-16,19,21-22,27H,10-13H2,1-5H3,(H,28,32)(H,29,31)/t15-,16?,19?,21?,22?/m0/s1.

What are the key properties of N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide?

N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71094700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).