(2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C55H72FN11O6 — CID 168786028

IUPAC(2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESC#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CCC(N4CCC(N5CCC(CN6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)CC5)CC4)CC3)no2)C(C)C)c(F)c1
InChIInChI=1S/C55H72FN11O6/c1-4-37-9-10-39(45(56)27-37)31-58-54(70)48-28-43(68)35-67(48)55(71)52(36(2)3)50-30-51(61-73-50)72-26-25-62-17-13-40(14-18-62)65-21-15-41(16-22-65)64-19-11-38(12-20-64)33-63-23-24-66-42(34-63)32-57-53-47(66)29-46(59-60-53)44-7-5-6-8-49(44)69/h1,5-10,27,29-30,36,38,40-43,48,52,68-69H,11-26,28,31-35H2,2-3H3,(H,57,60)(H,58,70)/t42-,43+,48-,52?/m0/s1
InChIKeyDYQVACCBSNMOBL-MXDJAMJVSA-N
MW1002.25 g/mol
LogP4.61
Rot. Bonds15

About (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 168786028) has the molecular formula C55H72FN11O6 and a molecular weight of 1002.25 g/mol. Its IUPAC name is (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID168786028
Molecular FormulaC55H72FN11O6
Molecular Weight1002.25 g/mol
Exact Mass1001.57
IUPAC Name(2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESC#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CCC(N4CCC(N5CCC(CN6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)CC5)CC4)CC3)no2)C(C)C)c(F)c1
InChIInChI=1S/C55H72FN11O6/c1-4-37-9-10-39(45(56)27-37)31-58-54(70)48-28-43(68)35-67(48)55(71)52(36(2)3)50-30-51(61-73-50)72-26-25-62-17-13-40(14-18-62)65-21-15-41(16-22-65)64-19-11-38(12-20-64)33-63-23-24-66-42(34-63)32-57-53-47(66)29-46(59-60-53)44-7-5-6-8-49(44)69/h1,5-10,27,29-30,36,38,40-43,48,52,68-69H,11-26,28,31-35H2,2-3H3,(H,57,60)(H,58,70)/t42-,43+,48-,52?/m0/s1
InChIKeyDYQVACCBSNMOBL-MXDJAMJVSA-N
XLogP4.61
TPSA179.14 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.25
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 168786028) is (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CCC(N4CCC(N5CCC(CN6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)CC5)CC4)CC3)no2)C(C)C)c(F)c1.
What is the InChIKey of (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DYQVACCBSNMOBL-MXDJAMJVSA-N. The full InChI is InChI=1S/C55H72FN11O6/c1-4-37-9-10-39(45(56)27-37)31-58-54(70)48-28-43(68)35-67(48)55(71)52(36(2)3)50-30-51(61-73-50)72-26-25-62-17-13-40(14-18-62)65-21-15-41(16-22-65)64-19-11-38(12-20-64)33-63-23-24-66-42(34-63)32-57-53-47(66)29-46(59-60-53)44-7-5-6-8-49(44)69/h1,5-10,27,29-30,36,38,40-43,48,52,68-69H,11-26,28,31-35H2,2-3H3,(H,57,60)(H,58,70)/t42-,43+,48-,52?/m0/s1.
What are the key properties of (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1002.25 g/mol, XLogP of 4.61, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(4-ethynyl-2-fluorophenyl)methyl]-4-hydroxy-1-[2-[3-[2-[4-[4-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168786028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).