2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

C17H25N7O8 — CID 18487931

About 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 18487931) has the molecular formula C17H25N7O8 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• PubChem CID: 18487931
• Molecular Formula: C17H25N7O8
• Molecular Weight: 455.43 g/mol
• Exact Mass: 455.18
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• SMILES: NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H25N7O8/c18-5-13(26)22-10(3-8-6-20-7-21-8)15(29)24-11(4-12(19)25)16(30)23-9(17(31)32)1-2-14(27)28/h6-7,9-11H,1-5,18H2,(H2,19,25)(H,20,21)(H,22,26)(H,23,30)(H,24,29)(H,27,28)(H,31,32)
• InChIKey: HQRBDOZIQHBHTA-UHFFFAOYSA-N
• XLogP: -3.81
• TPSA: 259.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (CID 18487931) is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

The InChIKey is HQRBDOZIQHBHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O8/c18-5-13(26)22-10(3-8-6-20-7-21-8)15(29)24-11(4-12(19)25)16(30)23-9(17(31)32)1-2-14(27)28/h6-7,9-11H,1-5,18H2,(H2,19,25)(H,20,21)(H,22,26)(H,23,30)(H,24,29)(H,27,28)(H,31,32).

What are the key properties of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 455.43 g/mol, XLogP of -3.81, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18487931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).