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

C47H64F9N11O12 — CID 155523888

IUPAC(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=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/C41H61N11O6.3C2HF3O2/c1-27(47-40(58)33(48-28(2)53)15-7-9-21-42)37(55)50-32(16-11-23-46-41(43)44)39(57)45-22-10-8-12-29-19-24-51(25-20-29)26-36(54)52-34-17-5-3-13-30(34)38(56)49-31-14-4-6-18-35(31)52;3*3-2(4,5)1(6)7/h3-6,13-14,17-18,27,29,32-33H,7-12,15-16,19-26,42H2,1-2H3,(H,45,57)(H,47,58)(H,48,53)(H,49,56)(H,50,55)(H4,43,44,46);3*(H,6,7)/t27-,32-,33-;;;/m0.../s1
InChIKeyFLZOZCRFCFLUBL-OPHLYHHLSA-N
MW1146.08 g/mol
LogP3.49
Rot. Bonds21

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

(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155523888) has the molecular formula C47H64F9N11O12 and a molecular weight of 1146.08 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155523888
Molecular FormulaC47H64F9N11O12
Molecular Weight1146.08 g/mol
Exact Mass1145.46
IUPAC Name(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=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/C41H61N11O6.3C2HF3O2/c1-27(47-40(58)33(48-28(2)53)15-7-9-21-42)37(55)50-32(16-11-23-46-41(43)44)39(57)45-22-10-8-12-29-19-24-51(25-20-29)26-36(54)52-34-17-5-3-13-30(34)38(56)49-31-14-4-6-18-35(31)52;3*3-2(4,5)1(6)7/h3-6,13-14,17-18,27,29,32-33H,7-12,15-16,19-26,42H2,1-2H3,(H,45,57)(H,47,58)(H,48,53)(H,49,56)(H,50,55)(H4,43,44,46);3*(H,6,7)/t27-,32-,33-;;;/m0.../s1
InChIKeyFLZOZCRFCFLUBL-OPHLYHHLSA-N
XLogP3.49
TPSA371.37 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.08
LogP ≤ 53.49
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)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-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)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid) (CID 155523888) is (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid) is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=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)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is FLZOZCRFCFLUBL-OPHLYHHLSA-N. The full InChI is InChI=1S/C41H61N11O6.3C2HF3O2/c1-27(47-40(58)33(48-28(2)53)15-7-9-21-42)37(55)50-32(16-11-23-46-41(43)44)39(57)45-22-10-8-12-29-19-24-51(25-20-29)26-36(54)52-34-17-5-3-13-30(34)38(56)49-31-14-4-6-18-35(31)52;3*3-2(4,5)1(6)7/h3-6,13-14,17-18,27,29,32-33H,7-12,15-16,19-26,42H2,1-2H3,(H,45,57)(H,47,58)(H,48,53)(H,49,56)(H,50,55)(H4,43,44,46);3*(H,6,7)/t27-,32-,33-;;;/m0.../s1.
What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1146.08 g/mol, XLogP of 3.49, 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)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155523888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).