(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid

C21H26N4O5 — CID 118691146

About (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid

(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid (PubChem CID 118691146) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 118691146
• Molecular Formula: C21H26N4O5
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.19
• IUPAC Name: (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid
• SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CCc3[nH]ncc3C2)C(=O)O)cc1
• InChI: InChI=1S/C21H26N4O5/c1-12(23-20(27)14-5-8-17-15(10-14)11-22-25-17)19(26)24-18(21(28)29)9-13-3-6-16(30-2)7-4-13/h3-4,6-7,11-12,14,18H,5,8-10H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29)/t12-,14+,18+/m1/s1
• InChIKey: JKHPBPKBOLRHEQ-IAISJRAMSA-N
• XLogP: 0.84
• TPSA: 133.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid (CID 118691146) is (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid is COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CCc3[nH]ncc3C2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is JKHPBPKBOLRHEQ-IAISJRAMSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-12(23-20(27)14-5-8-17-15(10-14)11-22-25-17)19(26)24-18(21(28)29)9-13-3-6-16(30-2)7-4-13/h3-4,6-7,11-12,14,18H,5,8-10H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29)/t12-,14+,18+/m1/s1.

What are the key properties of (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid?

(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 414.46 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[[(5S)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 118691146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).