[(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate

C42H60F3N7O11 — CID 10724391

IUPAC[(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESC[C@H](CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)C[C@@H](C)NC(=O)[C@H](C)[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C40H59N7O9.C2HF3O2/c1-26(43-34(48)21-27(2)44-36(50)23-29(4)46-38(52)30(5)41)20-35(49)45-28(3)22-37(51)47-33(39(53)55-24-31-14-8-6-9-15-31)18-12-13-19-42-40(54)56-25-32-16-10-7-11-17-32;3-2(4,5)1(6)7/h6-11,14-17,26-30,33H,12-13,18-25,41H2,1-5H3,(H,42,54)(H,43,48)(H,44,50)(H,45,49)(H,46,52)(H,47,51);(H,6,7)/t26-,27+,28-,29+,30-,33-;/m0./s1
InChIKeyZJSVHTVEHBAUAO-SGKUNGPTSA-N
MW895.97 g/mol
LogP0.82
Rot. Bonds24

About [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 10724391) has the molecular formula C42H60F3N7O11 and a molecular weight of 895.97 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID10724391
Molecular FormulaC42H60F3N7O11
Molecular Weight895.97 g/mol
Exact Mass895.43
IUPAC Name[(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESC[C@H](CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)C[C@@H](C)NC(=O)[C@H](C)[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C40H59N7O9.C2HF3O2/c1-26(43-34(48)21-27(2)44-36(50)23-29(4)46-38(52)30(5)41)20-35(49)45-28(3)22-37(51)47-33(39(53)55-24-31-14-8-6-9-15-31)18-12-13-19-42-40(54)56-25-32-16-10-7-11-17-32;3-2(4,5)1(6)7/h6-11,14-17,26-30,33H,12-13,18-25,41H2,1-5H3,(H,42,54)(H,43,48)(H,44,50)(H,45,49)(H,46,52)(H,47,51);(H,6,7)/t26-,27+,28-,29+,30-,33-;/m0./s1
InChIKeyZJSVHTVEHBAUAO-SGKUNGPTSA-N
XLogP0.82
TPSA277.90 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.97
LogP ≤ 50.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate (CID 10724391) is [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate is C[C@H](CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)C[C@@H](C)NC(=O)[C@H](C)[NH3+].O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is ZJSVHTVEHBAUAO-SGKUNGPTSA-N. The full InChI is InChI=1S/C40H59N7O9.C2HF3O2/c1-26(43-34(48)21-27(2)44-36(50)23-29(4)46-38(52)30(5)41)20-35(49)45-28(3)22-37(51)47-33(39(53)55-24-31-14-8-6-9-15-31)18-12-13-19-42-40(54)56-25-32-16-10-7-11-17-32;3-2(4,5)1(6)7/h6-11,14-17,26-30,33H,12-13,18-25,41H2,1-5H3,(H,42,54)(H,43,48)(H,44,50)(H,45,49)(H,46,52)(H,47,51);(H,6,7)/t26-,27+,28-,29+,30-,33-;/m0./s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 895.97 g/mol, XLogP of 0.82, 24 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2R)-4-oxo-4-[[(2R)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]propan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10724391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).