2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)

C45H67F6N13O14 — CID 154578330

About 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)

2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154578330) has the molecular formula C45H67F6N13O14 and a molecular weight of 1128.10 g/mol. Its IUPAC name is 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154578330
• Molecular Formula: C45H67F6N13O14
• Molecular Weight: 1128.10 g/mol
• Exact Mass: 1127.48
• IUPAC Name: 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H65N13O10.2C2HF3O2/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24;2*3-2(4,5)1(6)7/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48);2*(H,6,7)
• InChIKey: MBHOEIWLNSWRPR-UHFFFAOYSA-N
• XLogP: -2.46
• TPSA: 471.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.10
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 154578330) is 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid) is NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MBHOEIWLNSWRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65N13O10.2C2HF3O2/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24;2*3-2(4,5)1(6)7/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48);2*(H,6,7).

What are the key properties of 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?

2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1128.10 g/mol, XLogP of -2.46, 27 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154578330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).