N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide

C53H66N11O6P — CID 170612943

About N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide

N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide (PubChem CID 170612943) has the molecular formula C53H66N11O6P and a molecular weight of 984.16 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide
• PubChem CID: 170612943
• Molecular Formula: C53H66N11O6P
• Molecular Weight: 984.16 g/mol
• Exact Mass: 983.49
• IUPAC Name: N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)N2CCC(N3CCC(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@H]5C)nc4)CC3)CC2)C(C)(C)C)cc1P(C)(C)=O
• InChI: InChI=1S/C53H66N11O6P/c1-8-34-14-13-33(25-45(34)71(6,7)70)28-54-49(67)43-26-38(65)31-64(43)50(68)47(53(3,4)5)58-52(69)62-22-17-37(18-23-62)61-20-15-35(16-21-61)36-29-55-51(56-30-36)63-24-19-41-46(32(63)2)40-27-42(59-60-48(40)57-41)39-11-9-10-12-44(39)66/h1,9-14,25,27,29-30,32,35,37-38,43,47,65-66H,15-24,26,28,31H2,2-7H3,(H,54,67)(H,57,60)(H,58,69)/t32-,38-,43+,47+/m1/s1
• InChIKey: RZBVGNBZGRHJRJ-CXKHYHEPSA-N
• XLogP: 5.52
• TPSA: 213.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.16
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide (CID 170612943) is N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)N2CCC(N3CCC(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@H]5C)nc4)CC3)CC2)C(C)(C)C)cc1P(C)(C)=O.

What is the InChIKey of N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide?

The InChIKey is RZBVGNBZGRHJRJ-CXKHYHEPSA-N. The full InChI is InChI=1S/C53H66N11O6P/c1-8-34-14-13-33(25-45(34)71(6,7)70)28-54-49(67)43-26-38(65)31-64(43)50(68)47(53(3,4)5)58-52(69)62-22-17-37(18-23-62)61-20-15-35(16-21-61)36-29-55-51(56-30-36)63-24-19-41-46(32(63)2)40-27-42(59-60-48(40)57-41)39-11-9-10-12-44(39)66/h1,9-14,25,27,29-30,32,35,37-38,43,47,65-66H,15-24,26,28,31H2,2-7H3,(H,54,67)(H,57,60)(H,58,69)/t32-,38-,43+,47+/m1/s1.

What are the key properties of N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide?

N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide has a molecular weight of 984.16 g/mol, XLogP of 5.52, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S,4R)-2-[(3-dimethylphosphoryl-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[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]piperidine-1-carboxamide is sourced from PubChem (CID 170612943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).