(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C26H36N6O6 — CID 10119174

About (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10119174) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 10119174
• Molecular Formula: C26H36N6O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.27
• IUPAC Name: (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H36N6O6/c1-14(2)22(27)25(36)30-15(3)23(34)29-13-21(33)32-10-6-9-20(32)24(35)31-19(26(37)38)11-16-12-28-18-8-5-4-7-17(16)18/h4-5,7-8,12,14-15,19-20,22,28H,6,9-11,13,27H2,1-3H3,(H,29,34)(H,30,36)(H,31,35)(H,37,38)/t15-,19-,20-,22-/m0/s1
• InChIKey: PILVUZXGVOQLJN-CUBKBFNLSA-N
• XLogP: -0.12
• TPSA: 186.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 10119174) is (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is PILVUZXGVOQLJN-CUBKBFNLSA-N. The full InChI is InChI=1S/C26H36N6O6/c1-14(2)22(27)25(36)30-15(3)23(34)29-13-21(33)32-10-6-9-20(32)24(35)31-19(26(37)38)11-16-12-28-18-8-5-4-7-17(16)18/h4-5,7-8,12,14-15,19-20,22,28H,6,9-11,13,27H2,1-3H3,(H,29,34)(H,30,36)(H,31,35)(H,37,38)/t15-,19-,20-,22-/m0/s1.

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

(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 528.61 g/mol, XLogP of -0.12, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10119174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).