(2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide

C23H20N4O3 — CID 66552719

IUPAC(2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIInChI=1S/C23H20N4O3/c24-18(12-14-6-9-17(28)10-7-14)22(30)27-23-25-19-11-8-16(13-20(19)26-23)21(29)15-4-2-1-3-5-15/h1-11,13,18,28H,12,24H2,(H2,25,26,27,30)/t18-/m0/s1
InChIKeyAPSHOHPNMLTTHF-SFHVURJKSA-N
MW400.44 g/mol
LogP3.01
Rot. Bonds6

About (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide (PubChem CID 66552719) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide
PubChem CID66552719
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIInChI=1S/C23H20N4O3/c24-18(12-14-6-9-17(28)10-7-14)22(30)27-23-25-19-11-8-16(13-20(19)26-23)21(29)15-4-2-1-3-5-15/h1-11,13,18,28H,12,24H2,(H2,25,26,27,30)/t18-/m0/s1
InChIKeyAPSHOHPNMLTTHF-SFHVURJKSA-N
XLogP3.01
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide (CID 66552719) is (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.
What is the InChIKey of (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is APSHOHPNMLTTHF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20N4O3/c24-18(12-14-6-9-17(28)10-7-14)22(30)27-23-25-19-11-8-16(13-20(19)26-23)21(29)15-4-2-1-3-5-15/h1-11,13,18,28H,12,24H2,(H2,25,26,27,30)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 400.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(6-benzoyl-1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 66552719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).