(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C17H25N7O6 — CID 175724545

About (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 175724545) has the molecular formula C17H25N7O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 175724545
• Molecular Formula: C17H25N7O6
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.19
• IUPAC Name: (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C17H25N7O6/c18-10(4-9-6-20-8-22-9)15(27)21-7-14(26)24-3-1-2-12(24)16(28)23-11(17(29)30)5-13(19)25/h6,8,10-12H,1-5,7,18H2,(H2,19,25)(H,20,22)(H,21,27)(H,23,28)(H,29,30)/t10-,11-,12-/m0/s1
• InChIKey: IKOPXEXKIDPOKI-SRVKXCTJSA-N
• XLogP: -3.17
• TPSA: 213.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 175724545) is (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is IKOPXEXKIDPOKI-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H25N7O6/c18-10(4-9-6-20-8-22-9)15(27)21-7-14(26)24-3-1-2-12(24)16(28)23-11(17(29)30)5-13(19)25/h6,8,10-12H,1-5,7,18H2,(H2,19,25)(H,20,22)(H,21,27)(H,23,28)(H,29,30)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 423.43 g/mol, XLogP of -3.17, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175724545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).