[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C45H72F3N3O13 — CID 10629615

IUPAC[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC[C@H](CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C45H72F3N3O13/c1-39(2,3)60-33(52)25-49(22-23-50(26-34(53)61-40(4,5)6)27-35(54)62-41(7,8)9)24-32(51(28-36(55)63-42(10,11)12)29-37(56)64-43(13,14)15)30-59-38(57)44(58-16,45(46,47)48)31-20-18-17-19-21-31/h17-21,32H,22-30H2,1-16H3/t32-,44+/m0/s1
InChIKeyFIZVGUILDNFJKO-CFSNMGLFSA-N
MW920.07 g/mol
LogP5.62
Rot. Bonds21

About [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10629615) has the molecular formula C45H72F3N3O13 and a molecular weight of 920.07 g/mol. Its IUPAC name is [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10629615
Molecular FormulaC45H72F3N3O13
Molecular Weight920.07 g/mol
Exact Mass919.50
IUPAC Name[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC[C@H](CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C45H72F3N3O13/c1-39(2,3)60-33(52)25-49(22-23-50(26-34(53)61-40(4,5)6)27-35(54)62-41(7,8)9)24-32(51(28-36(55)63-42(10,11)12)29-37(56)64-43(13,14)15)30-59-38(57)44(58-16,45(46,47)48)31-20-18-17-19-21-31/h17-21,32H,22-30H2,1-16H3/t32-,44+/m0/s1
InChIKeyFIZVGUILDNFJKO-CFSNMGLFSA-N
XLogP5.62
TPSA176.75 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.07
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate 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 [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10629615) is [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)OC[C@H](CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is FIZVGUILDNFJKO-CFSNMGLFSA-N. The full InChI is InChI=1S/C45H72F3N3O13/c1-39(2,3)60-33(52)25-49(22-23-50(26-34(53)61-40(4,5)6)27-35(54)62-41(7,8)9)24-32(51(28-36(55)63-42(10,11)12)29-37(56)64-43(13,14)15)30-59-38(57)44(58-16,45(46,47)48)31-20-18-17-19-21-31/h17-21,32H,22-30H2,1-16H3/t32-,44+/m0/s1.
What are the key properties of [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 920.07 g/mol, XLogP of 5.62, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10629615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).