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

C53H71N11O5 — CID 166458894

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

(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 166458894) has the molecular formula C53H71N11O5 and a molecular weight of 942.22 g/mol. Its IUPAC name is (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 166458894
• Molecular Formula: C53H71N11O5
• Molecular Weight: 942.22 g/mol
• Exact Mass: 941.56
• IUPAC Name: (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CC3(CC(N4CCC(N5CCC(N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)CC5)CC4)C3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H71N11O5/c1-5-35-10-12-36(13-11-35)28-55-50(68)45-24-41(65)31-64(45)51(69)48(52(2,3)4)56-47(67)32-59-33-53(34-59)26-39(27-53)61-20-14-37(15-21-61)60-18-16-38(17-19-60)62-22-23-63-40(30-62)29-54-49-44(63)25-43(57-58-49)42-8-6-7-9-46(42)66/h1,6-13,25,37-41,45,48,65-66H,14-24,26-34H2,2-4H3,(H,54,58)(H,55,68)(H,56,67)/t40-,41+,45-,48+/m0/s1
• InChIKey: FQOHDSJOEYTIOV-KOJJKDJISA-N
• XLogP: 2.95
• TPSA: 172.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.22
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 166458894) is (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]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-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CC3(CC(N4CCC(N5CCC(N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)CC5)CC4)C3)C2)C(C)(C)C)cc1.

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

The InChIKey is FQOHDSJOEYTIOV-KOJJKDJISA-N. The full InChI is InChI=1S/C53H71N11O5/c1-5-35-10-12-36(13-11-35)28-55-50(68)45-24-41(65)31-64(45)51(69)48(52(2,3)4)56-47(67)32-59-33-53(34-59)26-39(27-53)61-20-14-37(15-21-61)60-18-16-38(17-19-60)62-22-23-63-40(30-62)29-54-49-44(63)25-43(57-58-49)42-8-6-7-9-46(42)66/h1,6-13,25,37-41,45,48,65-66H,14-24,26-34H2,2-4H3,(H,54,58)(H,55,68)(H,56,67)/t40-,41+,45-,48+/m0/s1.

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

(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 942.22 g/mol, XLogP of 2.95, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-[[2-[6-[4-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166458894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).