2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid

C34H33FN6O4 — CID 118163751

IUPAC2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid
SMILESN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3ccc(C(=O)O)cc3[nH]2)CO1
InChIInChI=1S/C34H33FN6O4/c35-26-17-37-18-30(41-33(42)27(36)14-20-6-8-22(9-7-20)21-4-2-1-3-5-21)25(26)12-11-24-16-38-31(19-45-24)32-39-28-13-10-23(34(43)44)15-29(28)40-32/h1-10,13,15,17-18,24,27,31,38H,11-12,14,16,19,36H2,(H,39,40)(H,41,42)(H,43,44)/t24-,27+,31+/m1/s1
InChIKeyIBMINRNNUIKNQH-IVYMEZCYSA-N
MW608.67 g/mol
LogP4.63
Rot. Bonds10

About 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid

2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 118163751) has the molecular formula C34H33FN6O4 and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid
PubChem CID118163751
Molecular FormulaC34H33FN6O4
Molecular Weight608.67 g/mol
Exact Mass608.25
IUPAC Name2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid
SMILESN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3ccc(C(=O)O)cc3[nH]2)CO1
InChIInChI=1S/C34H33FN6O4/c35-26-17-37-18-30(41-33(42)27(36)14-20-6-8-22(9-7-20)21-4-2-1-3-5-21)25(26)12-11-24-16-38-31(19-45-24)32-39-28-13-10-23(34(43)44)15-29(28)40-32/h1-10,13,15,17-18,24,27,31,38H,11-12,14,16,19,36H2,(H,39,40)(H,41,42)(H,43,44)/t24-,27+,31+/m1/s1
InChIKeyIBMINRNNUIKNQH-IVYMEZCYSA-N
XLogP4.63
TPSA155.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid (CID 118163751) is 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid is N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3ccc(C(=O)O)cc3[nH]2)CO1.
What is the InChIKey of 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is IBMINRNNUIKNQH-IVYMEZCYSA-N. The full InChI is InChI=1S/C34H33FN6O4/c35-26-17-37-18-30(41-33(42)27(36)14-20-6-8-22(9-7-20)21-4-2-1-3-5-21)25(26)12-11-24-16-38-31(19-45-24)32-39-28-13-10-23(34(43)44)15-29(28)40-32/h1-10,13,15,17-18,24,27,31,38H,11-12,14,16,19,36H2,(H,39,40)(H,41,42)(H,43,44)/t24-,27+,31+/m1/s1.
What are the key properties of 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid?
2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 608.67 g/mol, XLogP of 4.63, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118163751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).