2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

C80H143F3N22O22 — CID 146157536

About 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146157536) has the molecular formula C80H143F3N22O22 and a molecular weight of 1822.15 g/mol. Its IUPAC name is 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146157536
• Molecular Formula: C80H143F3N22O22
• Molecular Weight: 1822.15 g/mol
• Exact Mass: 1821.07
• IUPAC Name: 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C78H142N22O20.C2HF3O2/c1-11-12-13-14-15-16-17-18-19-20-21-32-60(102)91-50(28-22-24-37-79)69(112)92-51(29-23-25-38-80)67(110)88-47(8)64(107)97-56(41-44(2)3)74(117)94-53(31-27-40-87-78(84)85)70(113)93-52(30-26-39-86-77(82)83)71(114)95-54(33-35-59(81)101)72(115)96-55(34-36-61(103)104)68(111)89-49(10)66(109)100-63(46(6)7)75(118)98-57(43-62(105)106)73(116)90-48(9)65(108)99-58(76(119)120)42-45(4)5;3-2(4,5)1(6)7/h44-58,63H,11-43,79-80H2,1-10H3,(H2,81,101)(H,88,110)(H,89,111)(H,90,116)(H,91,102)(H,92,112)(H,93,113)(H,94,117)(H,95,114)(H,96,115)(H,97,107)(H,98,118)(H,99,108)(H,100,109)(H,103,104)(H,105,106)(H,119,120)(H4,82,83,86)(H4,84,85,87);(H,6,7)
• InChIKey: YIUUQMNJOVWRNY-UHFFFAOYSA-N
• XLogP: -1.51
• TPSA: 751.43 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 22
• Rotatable Bonds: 67
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.15
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (CID 146157536) is 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is YIUUQMNJOVWRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H142N22O20.C2HF3O2/c1-11-12-13-14-15-16-17-18-19-20-21-32-60(102)91-50(28-22-24-37-79)69(112)92-51(29-23-25-38-80)67(110)88-47(8)64(107)97-56(41-44(2)3)74(117)94-53(31-27-40-87-78(84)85)70(113)93-52(30-26-39-86-77(82)83)71(114)95-54(33-35-59(81)101)72(115)96-55(34-36-61(103)104)68(111)89-49(10)66(109)100-63(46(6)7)75(118)98-57(43-62(105)106)73(116)90-48(9)65(108)99-58(76(119)120)42-45(4)5;3-2(4,5)1(6)7/h44-58,63H,11-43,79-80H2,1-10H3,(H2,81,101)(H,88,110)(H,89,111)(H,90,116)(H,91,102)(H,92,112)(H,93,113)(H,94,117)(H,95,114)(H,96,115)(H,97,107)(H,98,118)(H,99,108)(H,100,109)(H,103,104)(H,105,106)(H,119,120)(H4,82,83,86)(H4,84,85,87);(H,6,7).

What are the key properties of 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1822.15 g/mol, XLogP of -1.51, 67 rotatable bonds, 24 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[6-amino-2-[[6-amino-2-(tetradecanoylamino)hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146157536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).