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

C26H38N4O4 — CID 11178892

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

N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 11178892) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
• PubChem CID: 11178892
• Molecular Formula: C26H38N4O4
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.29
• IUPAC Name: N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C3COc4ccccc43)[C@H]21)C(C)(C)C
• InChI: InChI=1S/C26H38N4O4/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/h6-9,15-16,18-19,21-22,27H,10-14H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,18?,19-,21-,22+/m0/s1
• InChIKey: PIFSVAAAEYDWOT-OXMYPRSPSA-N
• XLogP: 1.80
• TPSA: 99.77 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	470.61
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 11178892) is N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.

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

The canonical SMILES for N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C3COc4ccccc43)[C@H]21)C(C)(C)C.

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

The InChIKey is PIFSVAAAEYDWOT-OXMYPRSPSA-N. The full InChI is InChI=1S/C26H38N4O4/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/h6-9,15-16,18-19,21-22,27H,10-14H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,18?,19-,21-,22+/m0/s1.

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

N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 470.61 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 11178892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).