N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(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]cyclohexyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide

C53H68N10O5 — CID 166459231

About N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(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]cyclohexyl]piperazin-1-yl]-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-[4-[(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]cyclohexyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide (PubChem CID 166459231) has the molecular formula C53H68N10O5 and a molecular weight of 925.19 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-[4-[(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]cyclohexyl]piperazin-1-yl]-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-[4-[(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]cyclohexyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide
• PubChem CID: 166459231
• Molecular Formula: C53H68N10O5
• Molecular Weight: 925.19 g/mol
• Exact Mass: 924.54
• IUPAC Name: N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(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]cyclohexyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CC3(CC(N4CCN(C5CCC(N6CCc7[nH]c8nnc(-c9ccccc9O)cc8c7[C@H]6C)CC5)CC4)C3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H68N10O5/c1-6-34-11-13-35(14-12-34)29-54-49(66)44-25-39(64)30-63(44)50(67)47(52(3,4)5)56-51(68)61-31-53(32-61)27-38(28-53)60-23-21-59(22-24-60)36-15-17-37(18-16-36)62-20-19-42-46(33(62)2)41-26-43(57-58-48(41)55-42)40-9-7-8-10-45(40)65/h1,7-14,26,33,36-39,44,47,64-65H,15-25,27-32H2,2-5H3,(H,54,66)(H,55,58)(H,56,68)/t33-,36?,37?,39-,44+,47-/m1/s1
• InChIKey: LNMNHKHXQRVBAF-LALBGMHNSA-N
• XLogP: 5.03
• TPSA: 173.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.19
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[4-[(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]cyclohexyl]piperazin-1-yl]-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-[4-[(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]cyclohexyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide (CID 166459231) is N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(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]cyclohexyl]piperazin-1-yl]-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-[4-[(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]cyclohexyl]piperazin-1-yl]-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-[4-[(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]cyclohexyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CC3(CC(N4CCN(C5CCC(N6CCc7[nH]c8nnc(-c9ccccc9O)cc8c7[C@H]6C)CC5)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-[4-[(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]cyclohexyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide?

The InChIKey is LNMNHKHXQRVBAF-LALBGMHNSA-N. The full InChI is InChI=1S/C53H68N10O5/c1-6-34-11-13-35(14-12-34)29-54-49(66)44-25-39(64)30-63(44)50(67)47(52(3,4)5)56-51(68)61-31-53(32-61)27-38(28-53)60-23-21-59(22-24-60)36-15-17-37(18-16-36)62-20-19-42-46(33(62)2)41-26-43(57-58-48(41)55-42)40-9-7-8-10-45(40)65/h1,7-14,26,33,36-39,44,47,64-65H,15-25,27-32H2,2-5H3,(H,54,66)(H,55,58)(H,56,68)/t33-,36?,37?,39-,44+,47-/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-[4-[(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]cyclohexyl]piperazin-1-yl]-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-[4-[(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]cyclohexyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide has a molecular weight of 925.19 g/mol, XLogP of 5.03, 9 rotatable bonds, 5 hydrogen bond donors, and 10 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-[4-[(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]cyclohexyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 166459231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).