2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C19H29N7O7 — CID 18483042

About 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18483042) has the molecular formula C19H29N7O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18483042
• Molecular Formula: C19H29N7O7
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.21
• IUPAC Name: 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H29N7O7/c20-11(3-4-15(21)28)16(29)25-13(8-27)18(31)26-5-1-2-14(26)17(30)24-12(19(32)33)6-10-7-22-9-23-10/h7,9,11-14,27H,1-6,8,20H2,(H2,21,28)(H,22,23)(H,24,30)(H,25,29)(H,32,33)
• InChIKey: QZUDFACHYZEUKW-UHFFFAOYSA-N
• XLogP: -3.42
• TPSA: 233.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18483042) is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NC(=O)CCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is QZUDFACHYZEUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O7/c20-11(3-4-15(21)28)16(29)25-13(8-27)18(31)26-5-1-2-14(26)17(30)24-12(19(32)33)6-10-7-22-9-23-10/h7,9,11-14,27H,1-6,8,20H2,(H2,21,28)(H,22,23)(H,24,30)(H,25,29)(H,32,33).

What are the key properties of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 467.48 g/mol, XLogP of -3.42, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18483042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).