2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

C45H72F3N9O14 — CID 171324679

About 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171324679) has the molecular formula C45H72F3N9O14 and a molecular weight of 1020.11 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 171324679
• Molecular Formula: C45H72F3N9O14
• Molecular Weight: 1020.11 g/mol
• Exact Mass: 1019.52
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)C(NC(=O)C(N)CO)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)C(C)CC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C43H71N9O12.C2HF3O2/c1-7-25(5)35(52-42(62)36(26(6)8-2)51-37(57)28(45)23-53)41(61)46-22-33(54)47-31(21-27-14-10-9-11-15-27)40(60)49-30(17-18-34(55)56)39(59)48-29(16-12-13-19-44)38(58)50-32(43(63)64)20-24(3)4;3-2(4,5)1(6)7/h9-11,14-15,24-26,28-32,35-36,53H,7-8,12-13,16-23,44-45H2,1-6H3,(H,46,61)(H,47,54)(H,48,59)(H,49,60)(H,50,58)(H,51,57)(H,52,62)(H,55,56)(H,63,64);(H,6,7)
• InChIKey: SZFQBGFVJABUTE-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 387.87 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.11
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (CID 171324679) is 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is CCC(C)C(NC(=O)C(N)CO)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)C(C)CC.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SZFQBGFVJABUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71N9O12.C2HF3O2/c1-7-25(5)35(52-42(62)36(26(6)8-2)51-37(57)28(45)23-53)41(61)46-22-33(54)47-31(21-27-14-10-9-11-15-27)40(60)49-30(17-18-34(55)56)39(59)48-29(16-12-13-19-44)38(58)50-32(43(63)64)20-24(3)4;3-2(4,5)1(6)7/h9-11,14-15,24-26,28-32,35-36,53H,7-8,12-13,16-23,44-45H2,1-6H3,(H,46,61)(H,47,54)(H,48,59)(H,49,60)(H,50,58)(H,51,57)(H,52,62)(H,55,56)(H,63,64);(H,6,7).

What are the key properties of 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1020.11 g/mol, XLogP of -0.58, 31 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).