tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol

C67H81F2N7O13 — CID 123366070

IUPACtert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol
SMILESCC(=O)C[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.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.OCc1ccccn1
InChIInChI=1S/C33H39FN4O6.C28H35FN2O6.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;1-18(32)12-21(13-20-14-22(29)16-23(33)15-20)25(34)24-26(35)30(17-19-8-6-5-7-9-19)10-11-31(24)27(36)37-28(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);5-9,14-16,21,24-25,33-34H,10-13,17H2,1-4H3;1-4,8H,5H2/t28-,29-,30-;21-,24-,25-;/m00./s1
InChIKeyQQBRNGPAQFTCIF-YCMRFSJUSA-N
MW1230.42 g/mol
LogP8.11
Rot. Bonds19

About tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol

tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol (PubChem CID 123366070) has the molecular formula C67H81F2N7O13 and a molecular weight of 1230.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol
PubChem CID123366070
Molecular FormulaC67H81F2N7O13
Molecular Weight1230.42 g/mol
Exact Mass1229.59
IUPAC Nametert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol
SMILESCC(=O)C[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.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.OCc1ccccn1
InChIInChI=1S/C33H39FN4O6.C28H35FN2O6.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;1-18(32)12-21(13-20-14-22(29)16-23(33)15-20)25(34)24-26(35)30(17-19-8-6-5-7-9-19)10-11-31(24)27(36)37-28(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);5-9,14-16,21,24-25,33-34H,10-13,17H2,1-4H3;1-4,8H,5H2/t28-,29-,30-;21-,24-,25-;/m00./s1
InChIKeyQQBRNGPAQFTCIF-YCMRFSJUSA-N
XLogP8.11
TPSA261.80 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.42
LogP ≤ 58.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol?
The IUPAC name of tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol (CID 123366070) is tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol.
What is the SMILES notation for tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol?
The canonical SMILES for tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol is CC(=O)C[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.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.OCc1ccccn1.
What is the InChIKey of tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol?
The InChIKey is QQBRNGPAQFTCIF-YCMRFSJUSA-N. The full InChI is InChI=1S/C33H39FN4O6.C28H35FN2O6.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;1-18(32)12-21(13-20-14-22(29)16-23(33)15-20)25(34)24-26(35)30(17-19-8-6-5-7-9-19)10-11-31(24)27(36)37-28(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);5-9,14-16,21,24-25,33-34H,10-13,17H2,1-4H3;1-4,8H,5H2/t28-,29-,30-;21-,24-,25-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol?
tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol has a molecular weight of 1230.42 g/mol, XLogP of 8.11, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2R)-2-[(3-fluoro-5-hydroxyphenyl)methyl]-1-hydroxy-4-oxopentyl]-3-oxopiperazine-1-carboxylate;pyridin-2-ylmethanol is sourced from PubChem (CID 123366070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).