(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C56H74N10O5 — CID 168786059

About (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 168786059) has the molecular formula C56H74N10O5 and a molecular weight of 967.27 g/mol. Its IUPAC name is (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 168786059
• Molecular Formula: C56H74N10O5
• Molecular Weight: 967.27 g/mol
• Exact Mass: 966.58
• IUPAC Name: (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC3(CC2)CC(N2CCC(N4CC5(CC(N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)C5)C4)CC2)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C56H74N10O5/c1-5-36-10-12-37(13-11-36)30-58-52(70)47-24-43(67)33-66(47)53(71)49(54(2,3)4)59-51(69)38-14-18-55(19-15-38)26-40(27-55)62-20-16-39(17-21-62)64-34-56(35-64)28-41(29-56)63-22-23-65-42(32-63)31-57-50-46(65)25-45(60-61-50)44-8-6-7-9-48(44)68/h1,6-13,25,38-43,47,49,67-68H,14-24,26-35H2,2-4H3,(H,57,61)(H,58,70)(H,59,69)/t38?,40?,42-,43+,47-,49+,55?/m0/s1
• InChIKey: OSBUUNIZAIDZLN-LZJRRYSUSA-N
• XLogP: 4.82
• TPSA: 169.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.27
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 168786059) is (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC3(CC2)CC(N2CCC(N4CC5(CC(N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)C5)C4)CC2)C3)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is OSBUUNIZAIDZLN-LZJRRYSUSA-N. The full InChI is InChI=1S/C56H74N10O5/c1-5-36-10-12-37(13-11-36)30-58-52(70)47-24-43(67)33-66(47)53(71)49(54(2,3)4)59-51(69)38-14-18-55(19-15-38)26-40(27-55)62-20-16-39(17-21-62)64-34-56(35-64)28-41(29-56)63-22-23-65-42(32-63)31-57-50-46(65)25-45(60-61-50)44-8-6-7-9-48(44)68/h1,6-13,25,38-43,47,49,67-68H,14-24,26-35H2,2-4H3,(H,57,61)(H,58,70)(H,59,69)/t38?,40?,42-,43+,47-,49+,55?/m0/s1.

What are the key properties of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 967.27 g/mol, XLogP of 4.82, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[6-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-2-azaspiro[3.3]heptan-2-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168786059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).