2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid

C61H84N14O11 — CID 20726246

About 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 20726246) has the molecular formula C61H84N14O11 and a molecular weight of 1189.43 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 20726246
• Molecular Formula: C61H84N14O11
• Molecular Weight: 1189.43 g/mol
• Exact Mass: 1188.64
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C61H84N14O11/c1-35(2)25-46(69-53(77)44(63)26-38-15-9-7-10-16-38)55(79)72-49(29-41-31-64-33-66-41)57(81)68-45(19-13-14-24-62)54(78)74-51(36(3)4)60(84)73-50(30-42-32-65-34-67-42)58(82)70-47(27-39-17-11-8-12-18-39)56(80)71-48(28-40-20-22-43(76)23-21-40)59(83)75-52(37(5)6)61(85)86/h7-12,15-18,20-23,31-37,44-52,76H,13-14,19,24-30,62-63H2,1-6H3,(H,64,66)(H,65,67)(H,68,81)(H,69,77)(H,70,82)(H,71,80)(H,72,79)(H,73,84)(H,74,78)(H,75,83)(H,85,86)
• InChIKey: NWWUMJZVJYURCW-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 399.73 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.43
LogP ≤ 5	1.13
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-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid (CID 20726246) is 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid is CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)C)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?

The InChIKey is NWWUMJZVJYURCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H84N14O11/c1-35(2)25-46(69-53(77)44(63)26-38-15-9-7-10-16-38)55(79)72-49(29-41-31-64-33-66-41)57(81)68-45(19-13-14-24-62)54(78)74-51(36(3)4)60(84)73-50(30-42-32-65-34-67-42)58(82)70-47(27-39-17-11-8-12-18-39)56(80)71-48(28-40-20-22-43(76)23-21-40)59(83)75-52(37(5)6)61(85)86/h7-12,15-18,20-23,31-37,44-52,76H,13-14,19,24-30,62-63H2,1-6H3,(H,64,66)(H,65,67)(H,68,81)(H,69,77)(H,70,82)(H,71,80)(H,72,79)(H,73,84)(H,74,78)(H,75,83)(H,85,86).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1189.43 g/mol, XLogP of 1.13, 35 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 20726246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).