N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol

C94H111F3N12O17 — CID 158642023

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)C(O)[C@@H]1NCCN(Cc2ccccc2)C1=O.CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.CC(=O)N[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.OCc1ccccn1
InChIInChI=1S/C33H39FN4O6.C28H31FN4O4.C27H34FN3O6.C6H7NO/c1-22(39)36-28(18-24-16-25(34)19-27(17-24)43-21-26-12-8-9-13-35-26)30(40)29-31(41)37(20-23-10-6-5-7-11-23)14-15-38(29)32(42)44-33(2,3)4;1-19(34)32-25(15-21-13-22(29)16-24(14-21)37-18-23-9-5-6-10-30-23)27(35)26-28(36)33(12-11-31-26)17-20-7-3-2-4-8-20;1-17(32)29-22(14-19-12-20(28)15-21(33)13-19)24(34)23-25(35)30(16-18-8-6-5-7-9-18)10-11-31(23)26(36)37-27(2,3)4;8-5-6-3-1-2-4-7-6/h5-13,16-17,19,28-30,40H,14-15,18,20-21H2,1-4H3,(H,36,39);2-10,13-14,16,25-27,31,35H,11-12,15,17-18H2,1H3,(H,32,34);5-9,12-13,15,22-24,33-34H,10-11,14,16H2,1-4H3,(H,29,32);1-4,8H,5H2/t28-,29-,30-;25-,26-,27?;22-,23-,24-;/m000./s1
InChIKeyIAMUBHBEDCUREY-FYVHOZBQSA-N
MW1737.98 g/mol
LogP9.23
Rot. Bonds28

About N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol (PubChem CID 158642023) has the molecular formula C94H111F3N12O17 and a molecular weight of 1737.98 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol
PubChem CID158642023
Molecular FormulaC94H111F3N12O17
Molecular Weight1737.98 g/mol
Exact Mass1736.81
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)C(O)[C@@H]1NCCN(Cc2ccccc2)C1=O.CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.CC(=O)N[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.OCc1ccccn1
InChIInChI=1S/C33H39FN4O6.C28H31FN4O4.C27H34FN3O6.C6H7NO/c1-22(39)36-28(18-24-16-25(34)19-27(17-24)43-21-26-12-8-9-13-35-26)30(40)29-31(41)37(20-23-10-6-5-7-11-23)14-15-38(29)32(42)44-33(2,3)4;1-19(34)32-25(15-21-13-22(29)16-24(14-21)37-18-23-9-5-6-10-30-23)27(35)26-28(36)33(12-11-31-26)17-20-7-3-2-4-8-20;1-17(32)29-22(14-19-12-20(28)15-21(33)13-19)24(34)23-25(35)30(16-18-8-6-5-7-9-18)10-11-31(23)26(36)37-27(2,3)4;8-5-6-3-1-2-4-7-6/h5-13,16-17,19,28-30,40H,14-15,18,20-21H2,1-4H3,(H,36,39);2-10,13-14,16,25-27,31,35H,11-12,15,17-18H2,1H3,(H,32,34);5-9,12-13,15,22-24,33-34H,10-11,14,16H2,1-4H3,(H,29,32);1-4,8H,5H2/t28-,29-,30-;25-,26-,27?;22-,23-,24-;/m000./s1
InChIKeyIAMUBHBEDCUREY-FYVHOZBQSA-N
XLogP9.23
TPSA377.62 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001737.98
LogP ≤ 59.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol?
The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol (CID 158642023) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol.
What is the SMILES notation for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol?
The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol is CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)C(O)[C@@H]1NCCN(Cc2ccccc2)C1=O.CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.CC(=O)N[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.OCc1ccccn1.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol?
The InChIKey is IAMUBHBEDCUREY-FYVHOZBQSA-N. The full InChI is InChI=1S/C33H39FN4O6.C28H31FN4O4.C27H34FN3O6.C6H7NO/c1-22(39)36-28(18-24-16-25(34)19-27(17-24)43-21-26-12-8-9-13-35-26)30(40)29-31(41)37(20-23-10-6-5-7-11-23)14-15-38(29)32(42)44-33(2,3)4;1-19(34)32-25(15-21-13-22(29)16-24(14-21)37-18-23-9-5-6-10-30-23)27(35)26-28(36)33(12-11-31-26)17-20-7-3-2-4-8-20;1-17(32)29-22(14-19-12-20(28)15-21(33)13-19)24(34)23-25(35)30(16-18-8-6-5-7-9-18)10-11-31(23)26(36)37-27(2,3)4;8-5-6-3-1-2-4-7-6/h5-13,16-17,19,28-30,40H,14-15,18,20-21H2,1-4H3,(H,36,39);2-10,13-14,16,25-27,31,35H,11-12,15,17-18H2,1H3,(H,32,34);5-9,12-13,15,22-24,33-34H,10-11,14,16H2,1-4H3,(H,29,32);1-4,8H,5H2/t28-,29-,30-;25-,26-,27?;22-,23-,24-;/m000./s1.
What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol has a molecular weight of 1737.98 g/mol, XLogP of 9.23, 28 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol is sourced from PubChem (CID 158642023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).