methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate

C36H36FN5O4 — CID 118189589

IUPACmethyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)[C@@H](C)C(c4ccccc4)c4ccccc4)CN3)[nH]c2c1
InChIInChI=1S/C36H36FN5O4/c1-22(33(23-9-5-3-6-10-23)24-11-7-4-8-12-24)35(43)42-31-20-38-19-28(37)27(31)15-14-26-18-39-32(21-46-26)34-40-29-16-13-25(36(44)45-2)17-30(29)41-34/h3-13,16-17,19-20,22,26,32-33,39H,14-15,18,21H2,1-2H3,(H,40,41)(H,42,43)/t22-,26+,32-/m0/s1
InChIKeyJVSBQBBQYKGULW-QKVJJFNUSA-N
MW621.71 g/mol
LogP5.95
Rot. Bonds10

About methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate

methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 118189589) has the molecular formula C36H36FN5O4 and a molecular weight of 621.71 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate
PubChem CID118189589
Molecular FormulaC36H36FN5O4
Molecular Weight621.71 g/mol
Exact Mass621.28
IUPAC Namemethyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)[C@@H](C)C(c4ccccc4)c4ccccc4)CN3)[nH]c2c1
InChIInChI=1S/C36H36FN5O4/c1-22(33(23-9-5-3-6-10-23)24-11-7-4-8-12-24)35(43)42-31-20-38-19-28(37)27(31)15-14-26-18-39-32(21-46-26)34-40-29-16-13-25(36(44)45-2)17-30(29)41-34/h3-13,16-17,19-20,22,26,32-33,39H,14-15,18,21H2,1-2H3,(H,40,41)(H,42,43)/t22-,26+,32-/m0/s1
InChIKeyJVSBQBBQYKGULW-QKVJJFNUSA-N
XLogP5.95
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate (CID 118189589) is methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)[C@@H](C)C(c4ccccc4)c4ccccc4)CN3)[nH]c2c1.
What is the InChIKey of methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is JVSBQBBQYKGULW-QKVJJFNUSA-N. The full InChI is InChI=1S/C36H36FN5O4/c1-22(33(23-9-5-3-6-10-23)24-11-7-4-8-12-24)35(43)42-31-20-38-19-28(37)27(31)15-14-26-18-39-32(21-46-26)34-40-29-16-13-25(36(44)45-2)17-30(29)41-34/h3-13,16-17,19-20,22,26,32-33,39H,14-15,18,21H2,1-2H3,(H,40,41)(H,42,43)/t22-,26+,32-/m0/s1.
What are the key properties of methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate?
methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 621.71 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6R)-6-[2-[3-fluoro-5-[[(2S)-2-methyl-3,3-diphenylpropanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 118189589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).