N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide

C54H65N11O7 — CID 168785962

About N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide

N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide (PubChem CID 168785962) has the molecular formula C54H65N11O7 and a molecular weight of 980.18 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide
• PubChem CID: 168785962
• Molecular Formula: C54H65N11O7
• Molecular Weight: 980.18 g/mol
• Exact Mass: 979.51
• IUPAC Name: N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-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(N4CCC(c5cnc(N6CCc7[nH]c8nnc(-c9ccccc9O)cc8c7[C@H]6C)nc5)CC4)C3)C2)C(C)(C)C)c(OCCO)c1
• InChI: InChI=1S/C54H65N11O7/c1-6-33-11-12-35(45(21-33)72-20-19-66)26-55-49(69)43-22-38(67)29-65(43)50(70)47(53(3,4)5)59-52(71)63-30-54(31-63)24-37(25-54)62-16-13-34(14-17-62)36-27-56-51(57-28-36)64-18-15-41-46(32(64)2)40-23-42(60-61-48(40)58-41)39-9-7-8-10-44(39)68/h1,7-12,21,23,27-28,32,34,37-38,43,47,66-68H,13-20,22,24-26,29-31H2,2-5H3,(H,55,69)(H,58,61)(H,59,71)/t32-,38-,43+,47-/m1/s1
• InChIKey: NWDJAZYACSMVSA-ODFTXYCPSA-N
• XLogP: 4.64
• TPSA: 225.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.18
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	6
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 N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide (CID 168785962) is N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-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(N4CCC(c5cnc(N6CCc7[nH]c8nnc(-c9ccccc9O)cc8c7[C@H]6C)nc5)CC4)C3)C2)C(C)(C)C)c(OCCO)c1.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide?

The InChIKey is NWDJAZYACSMVSA-ODFTXYCPSA-N. The full InChI is InChI=1S/C54H65N11O7/c1-6-33-11-12-35(45(21-33)72-20-19-66)26-55-49(69)43-22-38(67)29-65(43)50(70)47(53(3,4)5)59-52(71)63-30-54(31-63)24-37(25-54)62-16-13-34(14-17-62)36-27-56-51(57-28-36)64-18-15-41-46(32(64)2)40-23-42(60-61-48(40)58-41)39-9-7-8-10-44(39)68/h1,7-12,21,23,27-28,32,34,37-38,43,47,66-68H,13-20,22,24-26,29-31H2,2-5H3,(H,55,69)(H,58,61)(H,59,71)/t32-,38-,43+,47-/m1/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide?

N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide has a molecular weight of 980.18 g/mol, XLogP of 4.64, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-2-[[4-ethynyl-2-(2-hydroxyethoxy)phenyl]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]-2-azaspiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 168785962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).