(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

C23H30N6O6 — CID 175742269

About (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175742269) has the molecular formula C23H30N6O6 and a molecular weight of 486.53 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175742269
• Molecular Formula: C23H30N6O6
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.22
• IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C23H30N6O6/c1-12(27-21(32)15(24)10-19(25)30)20(31)28-17(22(33)29-8-4-7-18(29)23(34)35)9-13-11-26-16-6-3-2-5-14(13)16/h2-3,5-6,11-12,15,17-18,26H,4,7-10,24H2,1H3,(H2,25,30)(H,27,32)(H,28,31)(H,34,35)/t12-,15-,17-,18+/m0/s1
• InChIKey: BMIQXFUNWKJUMA-OYYDLILQSA-N
• XLogP: -1.02
• TPSA: 200.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 175742269) is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BMIQXFUNWKJUMA-OYYDLILQSA-N. The full InChI is InChI=1S/C23H30N6O6/c1-12(27-21(32)15(24)10-19(25)30)20(31)28-17(22(33)29-8-4-7-18(29)23(34)35)9-13-11-26-16-6-3-2-5-14(13)16/h2-3,5-6,11-12,15,17-18,26H,4,7-10,24H2,1H3,(H2,25,30)(H,27,32)(H,28,31)(H,34,35)/t12-,15-,17-,18+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 486.53 g/mol, XLogP of -1.02, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175742269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).