2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid

C17H26N8O7 — CID 175727902

About 2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 175727902) has the molecular formula C17H26N8O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 175727902
• Molecular Formula: C17H26N8O7
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.19
• IUPAC Name: 2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
• SMILES: C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H26N8O7/c1-9(18)16(31)22-6-14(28)25-11(2-10-3-19-8-24-10)17(32)23-5-13(27)20-4-12(26)21-7-15(29)30/h3,8-9,11H,2,4-7,18H2,1H3,(H,19,24)(H,20,27)(H,21,26)(H,22,31)(H,23,32)(H,25,28)(H,29,30)/t9-,11-/m0/s1
• InChIKey: UOAXRCBGUXEOAT-ONGXEEELSA-N
• XLogP: -4.67
• TPSA: 237.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 175727902) is 2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid is C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is UOAXRCBGUXEOAT-ONGXEEELSA-N. The full InChI is InChI=1S/C17H26N8O7/c1-9(18)16(31)22-6-14(28)25-11(2-10-3-19-8-24-10)17(32)23-5-13(27)20-4-12(26)21-7-15(29)30/h3,8-9,11H,2,4-7,18H2,1H3,(H,19,24)(H,20,27)(H,21,26)(H,22,31)(H,23,32)(H,25,28)(H,29,30)/t9-,11-/m0/s1.

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

2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 454.44 g/mol, XLogP of -4.67, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 175727902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).