methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid

C26H28N4O6 — CID 159311933

About methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid

methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 159311933) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
• PubChem CID: 159311933
• Molecular Formula: C26H28N4O6
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.20
• IUPAC Name: methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
• SMILES: C.COc1cc(C[C@H](NC(=O)c2ccc3nc(-c4ccncc4)[nH]c3c2)C(=O)O)cc(OC)c1OC
• InChI: InChI=1S/C25H24N4O6.CH4/c1-33-20-11-14(12-21(34-2)22(20)35-3)10-19(25(31)32)29-24(30)16-4-5-17-18(13-16)28-23(27-17)15-6-8-26-9-7-15;/h4-9,11-13,19H,10H2,1-3H3,(H,27,28)(H,29,30)(H,31,32);1H4/t19-;/m0./s1
• InChIKey: LCQUFQPZJKCYST-FYZYNONXSA-N
• XLogP: 3.71
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?

The IUPAC name of methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid (CID 159311933) is methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid.

What is the SMILES notation for methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?

The canonical SMILES for methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid is C.COc1cc(C[C@H](NC(=O)c2ccc3nc(-c4ccncc4)[nH]c3c2)C(=O)O)cc(OC)c1OC.

What is the InChIKey of methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?

The InChIKey is LCQUFQPZJKCYST-FYZYNONXSA-N. The full InChI is InChI=1S/C25H24N4O6.CH4/c1-33-20-11-14(12-21(34-2)22(20)35-3)10-19(25(31)32)29-24(30)16-4-5-17-18(13-16)28-23(27-17)15-6-8-26-9-7-15;/h4-9,11-13,19H,10H2,1-3H3,(H,27,28)(H,29,30)(H,31,32);1H4/t19-;/m0./s1.

What are the key properties of methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?

methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 492.53 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 159311933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).