(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid

C22H30N4O4 — CID 54320140

About (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 54320140) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 54320140
• Molecular Formula: C22H30N4O4
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.23
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C22H30N4O4/c1-13(2)10-18(25-20(27)17-8-5-9-23-17)21(28)26-19(22(29)30)11-14-12-24-16-7-4-3-6-15(14)16/h3-4,6-7,12-13,17-19,23-24H,5,8-11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t17-,18-,19-/m0/s1
• InChIKey: SRBFGSGDNNQABI-FHWLQOOXSA-N
• XLogP: 1.56
• TPSA: 123.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid (CID 54320140) is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid?

The InChIKey is SRBFGSGDNNQABI-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-13(2)10-18(25-20(27)17-8-5-9-23-17)21(28)26-19(22(29)30)11-14-12-24-16-7-4-3-6-15(14)16/h3-4,6-7,12-13,17-19,23-24H,5,8-11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t17-,18-,19-/m0/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid?

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 414.51 g/mol, XLogP of 1.56, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 54320140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).