N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)

C42H78F6N10O8 — CID 25198123

About N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)

N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25198123) has the molecular formula C42H78F6N10O8 and a molecular weight of 965.14 g/mol. Its IUPAC name is N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 25198123
• Molecular Formula: C42H78F6N10O8
• Molecular Weight: 965.14 g/mol
• Exact Mass: 964.59
• IUPAC Name: N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H76N10O4.2C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-33(49)44-28-21-18-20-27-34(50)47-32(25-23-30-46-38(42)43)36(52)48-31(35(39)51)24-22-29-45-37(40)41;2*3-2(4,5)1(6)7/h31-32H,2-30H2,1H3,(H2,39,51)(H,44,49)(H,47,50)(H,48,52)(H4,40,41,45)(H4,42,43,46);2*(H,6,7)/t31-,32-;;/m0../s1
• InChIKey: HPIMLAACQHSNQP-PZCBAQPOSA-N
• XLogP: 5.53
• TPSA: 333.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.14
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

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 N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid) (CID 25198123) is N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid) is CCCCCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HPIMLAACQHSNQP-PZCBAQPOSA-N. The full InChI is InChI=1S/C38H76N10O4.2C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-33(49)44-28-21-18-20-27-34(50)47-32(25-23-30-46-38(42)43)36(52)48-31(35(39)51)24-22-29-45-37(40)41;2*3-2(4,5)1(6)7/h31-32H,2-30H2,1H3,(H2,39,51)(H,44,49)(H,47,50)(H,48,52)(H4,40,41,45)(H4,42,43,46);2*(H,6,7)/t31-,32-;;/m0../s1.

What are the key properties of N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)?

N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 965.14 g/mol, XLogP of 5.53, 36 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25198123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).