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

C51H62N12O5 — CID 166458279

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

N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-carboxamide (PubChem CID 166458279) has the molecular formula C51H62N12O5 and a molecular weight of 923.14 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]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-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]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-carboxamide
• PubChem CID: 166458279
• Molecular Formula: C51H62N12O5
• Molecular Weight: 923.14 g/mol
• Exact Mass: 922.50
• IUPAC Name: N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCN(CC3CCN(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@@H]5C)nc4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H62N12O5/c1-6-33-11-13-34(14-12-33)27-52-47(66)42-25-37(64)31-63(42)48(67)45(51(3,4)5)56-50(68)61-23-21-59(22-24-61)30-35-15-18-60(19-16-35)36-28-53-49(54-29-36)62-20-17-40-44(32(62)2)39-26-41(57-58-46(39)55-40)38-9-7-8-10-43(38)65/h1,7-14,26,28-29,32,35,37,42,45,64-65H,15-25,27,30-31H2,2-5H3,(H,52,66)(H,55,58)(H,56,68)/t32-,37+,42-,45+/m0/s1
• InChIKey: XQNKOSFBRIJGCR-OULKSESISA-N
• XLogP: 4.46
• TPSA: 199.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.14
LogP ≤ 5	4.46
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 N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-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]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-carboxamide (CID 166458279) is N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-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]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-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]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCN(CC3CCN(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@@H]5C)nc4)CC3)CC2)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]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-carboxamide?

The InChIKey is XQNKOSFBRIJGCR-OULKSESISA-N. The full InChI is InChI=1S/C51H62N12O5/c1-6-33-11-13-34(14-12-33)27-52-47(66)42-25-37(64)31-63(42)48(67)45(51(3,4)5)56-50(68)61-23-21-59(22-24-61)30-35-15-18-60(19-16-35)36-28-53-49(54-29-36)62-20-17-40-44(32(62)2)39-26-41(57-58-46(39)55-40)38-9-7-8-10-43(38)65/h1,7-14,26,28-29,32,35,37,42,45,64-65H,15-25,27,30-31H2,2-5H3,(H,52,66)(H,55,58)(H,56,68)/t32-,37+,42-,45+/m0/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]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-carboxamide?

N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-carboxamide has a molecular weight of 923.14 g/mol, XLogP of 4.46, 10 rotatable bonds, 5 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]-4-[[1-[2-[(3S)-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-4-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 166458279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).