2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C33H58N12O11 — CID 18615519

About 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18615519) has the molecular formula C33H58N12O11 and a molecular weight of 798.90 g/mol. Its IUPAC name is 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18615519
• Molecular Formula: C33H58N12O11
• Molecular Weight: 798.90 g/mol
• Exact Mass: 798.43
• IUPAC Name: 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O
• InChI: InChI=1S/C33H58N12O11/c1-17(36)27(49)45-26(18(2)47)32(54)42-21(8-4-6-12-35)29(51)44-24(15-46)31(53)40-20(7-3-5-11-34)28(50)41-22(9-10-25(37)48)30(52)43-23(33(55)56)13-19-14-38-16-39-19/h14,16-18,20-24,26,46-47H,3-13,15,34-36H2,1-2H3,(H2,37,48)(H,38,39)(H,40,53)(H,41,50)(H,42,54)(H,43,52)(H,44,51)(H,45,49)(H,55,56)
• InChIKey: DHEAOUKZBTWCQZ-UHFFFAOYSA-N
• XLogP: -5.81
• TPSA: 402.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.90
LogP ≤ 5	-5.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18615519) is 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O.

What is the InChIKey of 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is DHEAOUKZBTWCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N12O11/c1-17(36)27(49)45-26(18(2)47)32(54)42-21(8-4-6-12-35)29(51)44-24(15-46)31(53)40-20(7-3-5-11-34)28(50)41-22(9-10-25(37)48)30(52)43-23(33(55)56)13-19-14-38-16-39-19/h14,16-18,20-24,26,46-47H,3-13,15,34-36H2,1-2H3,(H2,37,48)(H,38,39)(H,40,53)(H,41,50)(H,42,54)(H,43,52)(H,44,51)(H,45,49)(H,55,56).

What are the key properties of 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 798.90 g/mol, XLogP of -5.81, 28 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18615519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).