(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid)

C46H62F9N11O12 — CID 155560139

About (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid)

(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155560139) has the molecular formula C46H62F9N11O12 and a molecular weight of 1132.05 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155560139
• Molecular Formula: C46H62F9N11O12
• Molecular Weight: 1132.05 g/mol
• Exact Mass: 1131.44
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H59N11O6.3C2HF3O2/c1-27(52)47-32(15-10-22-45-40(42)43)39(57)49-31(14-6-8-20-41)38(56)46-25-35(53)44-21-9-7-11-28-18-23-50(24-19-28)26-36(54)51-33-16-4-2-12-29(33)37(55)48-30-13-3-5-17-34(30)51;3*3-2(4,5)1(6)7/h2-5,12-13,16-17,28,31-32H,6-11,14-15,18-26,41H2,1H3,(H,44,53)(H,46,56)(H,47,52)(H,48,55)(H,49,57)(H4,42,43,45);3*(H,6,7)/t31-,32-;;;/m0.../s1
• InChIKey: LFSCUIHETBMNDY-VFDOSWKKSA-N
• XLogP: 3.10
• TPSA: 371.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.05
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid) (CID 155560139) is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid) is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.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-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is LFSCUIHETBMNDY-VFDOSWKKSA-N. The full InChI is InChI=1S/C40H59N11O6.3C2HF3O2/c1-27(52)47-32(15-10-22-45-40(42)43)39(57)49-31(14-6-8-20-41)38(56)46-25-35(53)44-21-9-7-11-28-18-23-50(24-19-28)26-36(54)51-33-16-4-2-12-29(33)37(55)48-30-13-3-5-17-34(30)51;3*3-2(4,5)1(6)7/h2-5,12-13,16-17,28,31-32H,6-11,14-15,18-26,41H2,1H3,(H,44,53)(H,46,56)(H,47,52)(H,48,55)(H,49,57)(H4,42,43,45);3*(H,6,7)/t31-,32-;;;/m0.../s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid)?

(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1132.05 g/mol, XLogP of 3.10, 21 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]hexanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155560139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).