(3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid

C23H25N5O3 — CID 156771495

IUPAC(3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid
SMILESCNC(=O)c1ccc2nc(-c3ccc4cn[nH]c4c3)n([C@@H](CC(=O)O)C(C)(C)C)c2c1
InChIInChI=1S/C23H25N5O3/c1-23(2,3)19(11-20(29)30)28-18-10-14(22(31)24-4)7-8-16(18)26-21(28)13-5-6-15-12-25-27-17(15)9-13/h5-10,12,19H,11H2,1-4H3,(H,24,31)(H,25,27)(H,29,30)/t19-/m0/s1
InChIKeyRHRCERUBLOAKSR-IBGZPJMESA-N
MW419.49 g/mol
LogP4.00
Rot. Bonds5

About (3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid

(3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid (PubChem CID 156771495) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid
PubChem CID156771495
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid
SMILESCNC(=O)c1ccc2nc(-c3ccc4cn[nH]c4c3)n([C@@H](CC(=O)O)C(C)(C)C)c2c1
InChIInChI=1S/C23H25N5O3/c1-23(2,3)19(11-20(29)30)28-18-10-14(22(31)24-4)7-8-16(18)26-21(28)13-5-6-15-12-25-27-17(15)9-13/h5-10,12,19H,11H2,1-4H3,(H,24,31)(H,25,27)(H,29,30)/t19-/m0/s1
InChIKeyRHRCERUBLOAKSR-IBGZPJMESA-N
XLogP4.00
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid?
The IUPAC name of (3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid (CID 156771495) is (3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid is CNC(=O)c1ccc2nc(-c3ccc4cn[nH]c4c3)n([C@@H](CC(=O)O)C(C)(C)C)c2c1.
What is the InChIKey of (3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid?
The InChIKey is RHRCERUBLOAKSR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O3/c1-23(2,3)19(11-20(29)30)28-18-10-14(22(31)24-4)7-8-16(18)26-21(28)13-5-6-15-12-25-27-17(15)9-13/h5-10,12,19H,11H2,1-4H3,(H,24,31)(H,25,27)(H,29,30)/t19-/m0/s1.
What are the key properties of (3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid?
(3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid has a molecular weight of 419.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(1H-indazol-6-yl)-6-(methylcarbamoyl)benzimidazol-1-yl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 156771495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).