(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)

C46H59F15N10O13 — CID 164622680

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 164622680) has the molecular formula C46H59F15N10O13 and a molecular weight of 1245.00 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 164622680
• Molecular Formula: C46H59F15N10O13
• Molecular Weight: 1245.00 g/mol
• Exact Mass: 1244.40
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.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/C36H54N10O3.5C2HF3O2/c37-29(10-7-16-41-36(38)39)35(49)40-17-21-44-24-22-43(23-25-44)18-6-5-8-27-14-19-45(20-15-27)26-33(47)46-31-12-3-1-9-28(31)34(48)42-30-11-2-4-13-32(30)46;5*3-2(4,5)1(6)7/h1-4,9,11-13,27,29H,5-8,10,14-26,37H2,(H,40,49)(H,42,48)(H4,38,39,41);5*(H,6,7)/t29-;;;;;/m0...../s1
• InChIKey: QTECJQOZTQHYKR-AHMTVAMISA-N
• XLogP: 5.08
• TPSA: 365.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1245.00
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid) (CID 164622680) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid) is NC(N)=NCCC[C@H](N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.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)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is QTECJQOZTQHYKR-AHMTVAMISA-N. The full InChI is InChI=1S/C36H54N10O3.5C2HF3O2/c37-29(10-7-16-41-36(38)39)35(49)40-17-21-44-24-22-43(23-25-44)18-6-5-8-27-14-19-45(20-15-27)26-33(47)46-31-12-3-1-9-28(31)34(48)42-30-11-2-4-13-32(30)46;5*3-2(4,5)1(6)7/h1-4,9,11-13,27,29H,5-8,10,14-26,37H2,(H,40,49)(H,42,48)(H4,38,39,41);5*(H,6,7)/t29-;;;;;/m0...../s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)?

(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1245.00 g/mol, XLogP of 5.08, 15 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164622680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).