(2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)

C49H80F15N17O16 — CID 155533475

About (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)

(2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 155533475) has the molecular formula C49H80F15N17O16 and a molecular weight of 1448.25 g/mol. Its IUPAC name is (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155533475
• Molecular Formula: C49H80F15N17O16
• Molecular Weight: 1448.25 g/mol
• Exact Mass: 1447.57
• IUPAC Name: (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(=O)N(CCN)[C@@H](CCCN=C(N)N)C(=O)NCCN(C(=O)CCCCCN)[C@@H](Cc1cnc[nH]1)C(=O)NCCN(C(=O)CCCCN=C(N)N)[C@@H](CCCCN)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H75N17O6.5C2HF3O2/c1-2-32(57)54(22-17-42)30(12-10-19-52-39(46)47)36(61)49-21-24-56(34(59)13-4-3-7-15-40)31(25-28-26-48-27-53-28)37(62)50-20-23-55(29(35(43)60)11-5-8-16-41)33(58)14-6-9-18-51-38(44)45;5*3-2(4,5)1(6)7/h26-27,29-31H,2-25,40-42H2,1H3,(H2,43,60)(H,48,53)(H,49,61)(H,50,62)(H4,44,45,51)(H4,46,47,52);5*(H,6,7)/t29-,30-,31-;;;;;/m0...../s1
• InChIKey: NVDOMRBWGLXOKD-WQYIEZDESA-N
• XLogP: -0.06
• TPSA: 584.26 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.25
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

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 (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) (CID 155533475) is (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) is CCC(=O)N(CCN)[C@@H](CCCN=C(N)N)C(=O)NCCN(C(=O)CCCCCN)[C@@H](Cc1cnc[nH]1)C(=O)NCCN(C(=O)CCCCN=C(N)N)[C@@H](CCCCN)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is NVDOMRBWGLXOKD-WQYIEZDESA-N. The full InChI is InChI=1S/C39H75N17O6.5C2HF3O2/c1-2-32(57)54(22-17-42)30(12-10-19-52-39(46)47)36(61)49-21-24-56(34(59)13-4-3-7-15-40)31(25-28-26-48-27-53-28)37(62)50-20-23-55(29(35(43)60)11-5-8-16-41)33(58)14-6-9-18-51-38(44)45;5*3-2(4,5)1(6)7/h26-27,29-31H,2-25,40-42H2,1H3,(H2,43,60)(H,48,53)(H,49,61)(H,50,62)(H4,44,45,51)(H4,46,47,52);5*(H,6,7)/t29-,30-,31-;;;;;/m0...../s1.

What are the key properties of (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid)?

(2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1448.25 g/mol, XLogP of -0.06, 35 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[2-[[(2S)-2-[2-[[(2S)-2-[2-aminoethyl(propanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethyl-(6-aminohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl-[5-(diaminomethylideneamino)pentanoyl]amino]hexanamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155533475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).