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

C46H62F9N11O12 — CID 155560012

IUPAC(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)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
InChIInChI=1S/C40H59N11O6.3C2HF3O2/c1-27(52)47-32(14-6-8-20-41)39(57)49-31(15-10-22-45-40(42)43)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
InChIKeyBUXILZCQQYIZOM-VFDOSWKKSA-N
MW1132.05 g/mol
LogP3.10
Rot. Bonds21

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

(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155560012) has the molecular formula C46H62F9N11O12 and a molecular weight of 1132.05 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155560012
Molecular FormulaC46H62F9N11O12
Molecular Weight1132.05 g/mol
Exact Mass1131.44
IUPAC Name(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)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
InChIInChI=1S/C40H59N11O6.3C2HF3O2/c1-27(52)47-32(14-6-8-20-41)39(57)49-31(15-10-22-45-40(42)43)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
InChIKeyBUXILZCQQYIZOM-VFDOSWKKSA-N
XLogP3.10
TPSA371.37 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.05
LogP ≤ 53.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid) (CID 155560012) is (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid) is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)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-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is BUXILZCQQYIZOM-VFDOSWKKSA-N. The full InChI is InChI=1S/C40H59N11O6.3C2HF3O2/c1-27(52)47-32(14-6-8-20-41)39(57)49-31(15-10-22-45-40(42)43)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-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]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-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]ethyl]amino]pentan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155560012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).