(2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide

C56H73N13O8S — CID 170450335

About (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 170450335) has the molecular formula C56H73N13O8S and a molecular weight of 1088.35 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 170450335
• Molecular Formula: C56H73N13O8S
• Molecular Weight: 1088.35 g/mol
• Exact Mass: 1087.54
• IUPAC Name: (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC3(CC2)CC(N2CCN(c4cnc(N5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)nc4)CC2)C3)C(C)(C)CCNS(C)(=O)=O)c(O)c1
• InChI: InChI=1S/C56H73N13O8S/c1-6-36-11-12-42(48(72)25-36)35(2)61-52(74)46-26-41(70)34-69(46)53(75)49(55(3,4)17-18-60-78(5,76)77)62-51(73)37-13-15-56(16-14-37)28-38(29-56)65-19-21-66(22-20-65)39-30-58-54(59-31-39)67-23-24-68-40(33-67)32-57-50-45(68)27-44(63-64-50)43-9-7-8-10-47(43)71/h1,7-12,25,27,30-31,35,37-38,40-41,46,49,60,70-72H,13-24,26,28-29,32-34H2,2-5H3,(H,57,64)(H,61,74)(H,62,73)/t35-,37?,38?,40-,41+,46-,49+,56?/m0/s1
• InChIKey: LYTYGRHTMDIRDE-ZUTOFHLYSA-N
• XLogP: 3.20
• TPSA: 261.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.35
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide (CID 170450335) is (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC3(CC2)CC(N2CCN(c4cnc(N5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)nc4)CC2)C3)C(C)(C)CCNS(C)(=O)=O)c(O)c1.

What is the InChIKey of (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is LYTYGRHTMDIRDE-ZUTOFHLYSA-N. The full InChI is InChI=1S/C56H73N13O8S/c1-6-36-11-12-42(48(72)25-36)35(2)61-52(74)46-26-41(70)34-69(46)53(75)49(55(3,4)17-18-60-78(5,76)77)62-51(73)37-13-15-56(16-14-37)28-38(29-56)65-19-21-66(22-20-65)39-30-58-54(59-31-39)67-23-24-68-40(33-67)32-57-50-45(68)27-44(63-64-50)43-9-7-8-10-47(43)71/h1,7-12,25,27,30-31,35,37-38,40-41,46,49,60,70-72H,13-24,26,28-29,32-34H2,2-5H3,(H,57,64)(H,61,74)(H,62,73)/t35-,37?,38?,40-,41+,46-,49+,56?/m0/s1.

What are the key properties of (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1088.35 g/mol, XLogP of 3.20, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-(4-ethynyl-2-hydroxyphenyl)ethyl]-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperazin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-5-(methanesulfonamido)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170450335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).