(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid)

C52H71F9N10O13 — CID 155543943

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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
InChIInChI=1S/C46H68N10O7.3C2HF3O2/c1-31(2)29-38(52-43(60)32(3)49-46(63)37(50-33(4)57)16-17-41(47)58)45(62)48-20-24-54-27-25-53(26-28-54)21-10-9-11-34-18-22-55(23-19-34)30-42(59)56-39-14-7-5-12-35(39)44(61)51-36-13-6-8-15-40(36)56;3*3-2(4,5)1(6)7/h5-8,12-15,31-32,34,37-38H,9-11,16-30H2,1-4H3,(H2,47,58)(H,48,62)(H,49,63)(H,50,57)(H,51,61)(H,52,60);3*(H,6,7)/t32-,37-,38-;;;/m0.../s1
InChIKeyLFNQMWJMSBXZBR-OBXLUMITSA-N
MW1215.18 g/mol
LogP4.24
Rot. Bonds21

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid)

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155543943) has the molecular formula C52H71F9N10O13 and a molecular weight of 1215.18 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155543943
Molecular FormulaC52H71F9N10O13
Molecular Weight1215.18 g/mol
Exact Mass1214.51
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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
InChIInChI=1S/C46H68N10O7.3C2HF3O2/c1-31(2)29-38(52-43(60)32(3)49-46(63)37(50-33(4)57)16-17-41(47)58)45(62)48-20-24-54-27-25-53(26-28-54)21-10-9-11-34-18-22-55(23-19-34)30-42(59)56-39-14-7-5-12-35(39)44(61)51-36-13-6-8-15-40(36)56;3*3-2(4,5)1(6)7/h5-8,12-15,31-32,34,37-38H,9-11,16-30H2,1-4H3,(H2,47,58)(H,48,62)(H,49,63)(H,50,57)(H,51,61)(H,52,60);3*(H,6,7)/t32-,37-,38-;;;/m0.../s1
InChIKeyLFNQMWJMSBXZBR-OBXLUMITSA-N
XLogP4.24
TPSA330.52 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.18
LogP ≤ 54.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid) (CID 155543943) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid) is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is LFNQMWJMSBXZBR-OBXLUMITSA-N. The full InChI is InChI=1S/C46H68N10O7.3C2HF3O2/c1-31(2)29-38(52-43(60)32(3)49-46(63)37(50-33(4)57)16-17-41(47)58)45(62)48-20-24-54-27-25-53(26-28-54)21-10-9-11-34-18-22-55(23-19-34)30-42(59)56-39-14-7-5-12-35(39)44(61)51-36-13-6-8-15-40(36)56;3*3-2(4,5)1(6)7/h5-8,12-15,31-32,34,37-38H,9-11,16-30H2,1-4H3,(H2,47,58)(H,48,62)(H,49,63)(H,50,57)(H,51,61)(H,52,60);3*(H,6,7)/t32-,37-,38-;;;/m0.../s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid)?
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1215.18 g/mol, XLogP of 4.24, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[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]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155543943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).