tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

C60H66F3N9O8 — CID 87971677

IUPACtris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESNCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)c3ccccc3)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C60H66F3N9O8/c61-60(62,63)58(79)80-59(43-25-31-46(32-26-43)67-55(76)49(22-10-13-37-64)70-52(73)40-16-4-1-5-17-40,44-27-33-47(34-28-44)68-56(77)50(23-11-14-38-65)71-53(74)41-18-6-2-7-19-41)45-29-35-48(36-30-45)69-57(78)51(24-12-15-39-66)72-54(75)42-20-8-3-9-21-42/h1-9,16-21,25-36,49-51H,10-15,22-24,37-39,64-66H2,(H,67,76)(H,68,77)(H,69,78)(H,70,73)(H,71,74)(H,72,75)/t49-,50-,51-/m0/s1
InChIKeyGRGBIOOKHBINIH-HTZDTEJJSA-N
MW1098.24 g/mol
LogP7.68
Rot. Bonds28

About tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 87971677) has the molecular formula C60H66F3N9O8 and a molecular weight of 1098.24 g/mol. Its IUPAC name is tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID87971677
Molecular FormulaC60H66F3N9O8
Molecular Weight1098.24 g/mol
Exact Mass1097.50
IUPAC Nametris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESNCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)c3ccccc3)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C60H66F3N9O8/c61-60(62,63)58(79)80-59(43-25-31-46(32-26-43)67-55(76)49(22-10-13-37-64)70-52(73)40-16-4-1-5-17-40,44-27-33-47(34-28-44)68-56(77)50(23-11-14-38-65)71-53(74)41-18-6-2-7-19-41)45-29-35-48(36-30-45)69-57(78)51(24-12-15-39-66)72-54(75)42-20-8-3-9-21-42/h1-9,16-21,25-36,49-51H,10-15,22-24,37-39,64-66H2,(H,67,76)(H,68,77)(H,69,78)(H,70,73)(H,71,74)(H,72,75)/t49-,50-,51-/m0/s1
InChIKeyGRGBIOOKHBINIH-HTZDTEJJSA-N
XLogP7.68
TPSA278.96 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001098.24
LogP ≤ 57.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (CID 87971677) is tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is NCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C(OC(=O)C(F)(F)F)(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)c3ccccc3)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is GRGBIOOKHBINIH-HTZDTEJJSA-N. The full InChI is InChI=1S/C60H66F3N9O8/c61-60(62,63)58(79)80-59(43-25-31-46(32-26-43)67-55(76)49(22-10-13-37-64)70-52(73)40-16-4-1-5-17-40,44-27-33-47(34-28-44)68-56(77)50(23-11-14-38-65)71-53(74)41-18-6-2-7-19-41)45-29-35-48(36-30-45)69-57(78)51(24-12-15-39-66)72-54(75)42-20-8-3-9-21-42/h1-9,16-21,25-36,49-51H,10-15,22-24,37-39,64-66H2,(H,67,76)(H,68,77)(H,69,78)(H,70,73)(H,71,74)(H,72,75)/t49-,50-,51-/m0/s1.
What are the key properties of tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1098.24 g/mol, XLogP of 7.68, 28 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87971677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).