4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C21H31N7O8 — CID 22698342

About 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 22698342) has the molecular formula C21H31N7O8 and a molecular weight of 509.52 g/mol. Its IUPAC name is 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 22698342
• Molecular Formula: C21H31N7O8
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.22
• IUPAC Name: 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H31N7O8/c22-12(3-6-17(30)31)20(34)28-7-1-2-15(28)19(33)27-14(8-11-9-24-10-25-11)18(32)26-13(21(35)36)4-5-16(23)29/h9-10,12-15H,1-8,22H2,(H2,23,29)(H,24,25)(H,26,32)(H,27,33)(H,30,31)(H,35,36)
• InChIKey: VGOXYQBQNKGAIX-UHFFFAOYSA-N
• XLogP: -2.55
• TPSA: 250.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 22698342) is 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is VGOXYQBQNKGAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O8/c22-12(3-6-17(30)31)20(34)28-7-1-2-15(28)19(33)27-14(8-11-9-24-10-25-11)18(32)26-13(21(35)36)4-5-16(23)29/h9-10,12-15H,1-8,22H2,(H2,23,29)(H,24,25)(H,26,32)(H,27,33)(H,30,31)(H,35,36).

What are the key properties of 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 509.52 g/mol, XLogP of -2.55, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 22698342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).