N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide

C55H67N11O6 — CID 168785885

About N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide

N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide (PubChem CID 168785885) has the molecular formula C55H67N11O6 and a molecular weight of 978.21 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide
• PubChem CID: 168785885
• Molecular Formula: C55H67N11O6
• Molecular Weight: 978.21 g/mol
• Exact Mass: 977.53
• IUPAC Name: N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N(CCOC)C(=O)N2CC3(CC(N4CCC(c5cnc(N6CCc7[nH]c8nnc(-c9ccccc9O)cc8c7[C@H]6C)nc5)CC4)C3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H67N11O6/c1-7-35-12-14-36(15-13-35)28-56-50(69)45-24-40(67)31-66(45)51(70)48(54(3,4)5)65(22-23-72-6)53(71)63-32-55(33-63)26-39(27-55)62-19-16-37(17-20-62)38-29-57-52(58-30-38)64-21-18-43-47(34(64)2)42-25-44(60-61-49(42)59-43)41-10-8-9-11-46(41)68/h1,8-15,25,29-30,34,37,39-40,45,48,67-68H,16-24,26-28,31-33H2,2-6H3,(H,56,69)(H,59,61)/t34-,40-,45+,48-/m1/s1
• InChIKey: CBQXWUXQIRHGIE-SXABSYQVSA-N
• XLogP: 5.63
• TPSA: 196.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.21
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
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 N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide (CID 168785885) is N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N(CCOC)C(=O)N2CC3(CC(N4CCC(c5cnc(N6CCc7[nH]c8nnc(-c9ccccc9O)cc8c7[C@H]6C)nc5)CC4)C3)C2)C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide?

The InChIKey is CBQXWUXQIRHGIE-SXABSYQVSA-N. The full InChI is InChI=1S/C55H67N11O6/c1-7-35-12-14-36(15-13-35)28-56-50(69)45-24-40(67)31-66(45)51(70)48(54(3,4)5)65(22-23-72-6)53(71)63-32-55(33-63)26-39(27-55)62-19-16-37(17-20-62)38-29-57-52(58-30-38)64-21-18-43-47(34(64)2)42-25-44(60-61-49(42)59-43)41-10-8-9-11-46(41)68/h1,8-15,25,29-30,34,37,39-40,45,48,67-68H,16-24,26-28,31-33H2,2-6H3,(H,56,69)(H,59,61)/t34-,40-,45+,48-/m1/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide?

N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide has a molecular weight of 978.21 g/mol, XLogP of 5.63, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 168785885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).