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

C50H72N12O6 — CID 161007344

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

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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 161007344) has the molecular formula C50H72N12O6 and a molecular weight of 937.20 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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 161007344
• Molecular Formula: C50H72N12O6
• Molecular Weight: 937.20 g/mol
• Exact Mass: 936.57
• 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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4occc4c3)[C@H]21)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](Nc3nnnn3-c3ccccc3)[C@H]21)C(C)(C)C
• InChI: InChI=1S/C26H36N4O4.C24H36N8O2/c1-15(27-5)23(31)29-22(26(2,3)4)25(33)30-12-10-16-6-8-19(21(16)30)28-24(32)18-7-9-20-17(14-18)11-13-34-20;1-15(25-5)21(33)27-20(24(2,3)4)22(34)31-14-13-16-11-12-18(19(16)31)26-23-28-29-30-32(23)17-9-7-6-8-10-17/h7,9,11,13-16,19,21-22,27H,6,8,10,12H2,1-5H3,(H,28,32)(H,29,31);6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,27,33)(H,26,28,30)/t15-,16+,19-,21-,22+;15-,16+,18-,19-,20+/m00/s1
• InChIKey: TWRFTCITOLHOJI-JSQCUQTOSA-N
• XLogP: 4.27
• TPSA: 220.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.20
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 161007344) 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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4occc4c3)[C@H]21)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](Nc3nnnn3-c3ccccc3)[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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is TWRFTCITOLHOJI-JSQCUQTOSA-N. The full InChI is InChI=1S/C26H36N4O4.C24H36N8O2/c1-15(27-5)23(31)29-22(26(2,3)4)25(33)30-12-10-16-6-8-19(21(16)30)28-24(32)18-7-9-20-17(14-18)11-13-34-20;1-15(25-5)21(33)27-20(24(2,3)4)22(34)31-14-13-16-11-12-18(19(16)31)26-23-28-29-30-32(23)17-9-7-6-8-10-17/h7,9,11,13-16,19,21-22,27H,6,8,10,12H2,1-5H3,(H,28,32)(H,29,31);6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,27,33)(H,26,28,30)/t15-,16+,19-,21-,22+;15-,16+,18-,19-,20+/m00/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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 937.20 g/mol, XLogP of 4.27, 13 rotatable bonds, 6 hydrogen bond donors, and 13 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]-1-benzofuran-5-carboxamide;(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(1-phenyltetrazol-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 161007344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).