(2S,4R)-N-[(2-chloro-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

C56H73ClN10O5 — CID 168785914

About (2S,4R)-N-[(2-chloro-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-[(2-chloro-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 168785914) has the molecular formula C56H73ClN10O5 and a molecular weight of 1001.72 g/mol. Its IUPAC name is (2S,4R)-N-[(2-chloro-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-[(2-chloro-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: 168785914
• Molecular Formula: C56H73ClN10O5
• Molecular Weight: 1001.72 g/mol
• Exact Mass: 1000.55
• IUPAC Name: (2S,4R)-N-[(2-chloro-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)c(Cl)c1
• InChI: InChI=1S/C56H73ClN10O5/c1-5-35-10-11-37(44(57)22-35)29-59-52(71)47-23-42(68)32-67(47)53(72)49(54(2,3)4)60-51(70)36-12-16-55(17-13-36)25-39(26-55)63-18-14-38(15-19-63)65-33-56(34-65)27-40(28-56)64-20-21-66-41(31-64)30-58-50-46(66)24-45(61-62-50)43-8-6-7-9-48(43)69/h1,6-11,22,24,36,38-42,47,49,68-69H,12-21,23,25-34H2,2-4H3,(H,58,62)(H,59,71)(H,60,70)/t36?,39?,41-,42+,47-,49+,55?/m0/s1
• InChIKey: QOXPWNQZANZLDT-CFFMJXPMSA-N
• XLogP: 5.48
• TPSA: 169.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.72
LogP ≤ 5	5.48
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-[(2-chloro-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-[(2-chloro-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 168785914) is (2S,4R)-N-[(2-chloro-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-[(2-chloro-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-[(2-chloro-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)c(Cl)c1.

What is the InChIKey of (2S,4R)-N-[(2-chloro-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 QOXPWNQZANZLDT-CFFMJXPMSA-N. The full InChI is InChI=1S/C56H73ClN10O5/c1-5-35-10-11-37(44(57)22-35)29-59-52(71)47-23-42(68)32-67(47)53(72)49(54(2,3)4)60-51(70)36-12-16-55(17-13-36)25-39(26-55)63-18-14-38(15-19-63)65-33-56(34-65)27-40(28-56)64-20-21-66-41(31-64)30-58-50-46(66)24-45(61-62-50)43-8-6-7-9-48(43)69/h1,6-11,22,24,36,38-42,47,49,68-69H,12-21,23,25-34H2,2-4H3,(H,58,62)(H,59,71)(H,60,70)/t36?,39?,41-,42+,47-,49+,55?/m0/s1.

What are the key properties of (2S,4R)-N-[(2-chloro-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-[(2-chloro-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 1001.72 g/mol, XLogP of 5.48, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2-chloro-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 168785914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).