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

C35H35FN6O4 — CID 122601484

IUPACmethyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)[C@@H](N)C(c4ccccc4)c4ccccc4)CN3)[nH]c2c1
InChIInChI=1S/C35H35FN6O4/c1-45-35(44)23-12-15-27-28(16-23)41-33(40-27)30-20-46-24(17-39-30)13-14-25-26(36)18-38-19-29(25)42-34(43)32(37)31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-12,15-16,18-19,24,30-32,39H,13-14,17,20,37H2,1H3,(H,40,41)(H,42,43)/t24-,30+,32+/m1/s1
InChIKeyDNABYWJUUAUVFL-BECIOFCFSA-N
MW622.70 g/mol
LogP4.64
Rot. Bonds10

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

methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 122601484) has the molecular formula C35H35FN6O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate
PubChem CID122601484
Molecular FormulaC35H35FN6O4
Molecular Weight622.70 g/mol
Exact Mass622.27
IUPAC Namemethyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H]3CO[C@H](CCc4c(F)cncc4NC(=O)[C@@H](N)C(c4ccccc4)c4ccccc4)CN3)[nH]c2c1
InChIInChI=1S/C35H35FN6O4/c1-45-35(44)23-12-15-27-28(16-23)41-33(40-27)30-20-46-24(17-39-30)13-14-25-26(36)18-38-19-29(25)42-34(43)32(37)31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-12,15-16,18-19,24,30-32,39H,13-14,17,20,37H2,1H3,(H,40,41)(H,42,43)/t24-,30+,32+/m1/s1
InChIKeyDNABYWJUUAUVFL-BECIOFCFSA-N
XLogP4.64
TPSA144.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.70
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-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-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate (CID 122601484) is methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-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](N)C(c4ccccc4)c4ccccc4)CN3)[nH]c2c1.
What is the InChIKey of methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is DNABYWJUUAUVFL-BECIOFCFSA-N. The full InChI is InChI=1S/C35H35FN6O4/c1-45-35(44)23-12-15-27-28(16-23)41-33(40-27)30-20-46-24(17-39-30)13-14-25-26(36)18-38-19-29(25)42-34(43)32(37)31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-12,15-16,18-19,24,30-32,39H,13-14,17,20,37H2,1H3,(H,40,41)(H,42,43)/t24-,30+,32+/m1/s1.
What are the key properties of methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate?
methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 622.70 g/mol, XLogP of 4.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 122601484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).