methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate

C31H43F3N2O7 — CID 11994939

IUPACmethyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate
SMILESC#CCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C31H43F3N2O7/c1-10-11-13-18-23(43-29(40)30(42-9,31(32,33)34)22-16-14-12-15-17-22)21(6)26(37)35-24(19(2)3)27(38)36(7)25(20(4)5)28(39)41-8/h1,12,14-17,19-21,23-25H,11,13,18H2,2-9H3,(H,35,37)/t21-,23+,24-,25-,30+/m0/s1
InChIKeyCXOQABJPJDWJBG-RWJQOQLFSA-N
MW612.69 g/mol
LogP4.24
Rot. Bonds15

About methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate (PubChem CID 11994939) has the molecular formula C31H43F3N2O7 and a molecular weight of 612.69 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate
PubChem CID11994939
Molecular FormulaC31H43F3N2O7
Molecular Weight612.69 g/mol
Exact Mass612.30
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate
SMILESC#CCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C31H43F3N2O7/c1-10-11-13-18-23(43-29(40)30(42-9,31(32,33)34)22-16-14-12-15-17-22)21(6)26(37)35-24(19(2)3)27(38)36(7)25(20(4)5)28(39)41-8/h1,12,14-17,19-21,23-25H,11,13,18H2,2-9H3,(H,35,37)/t21-,23+,24-,25-,30+/m0/s1
InChIKeyCXOQABJPJDWJBG-RWJQOQLFSA-N
XLogP4.24
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.69
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylhept-6-ynamide
CID 163114676
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11682853
methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate
CID 11375520
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate
CID 46939597
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate (CID 11994939) is methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate is C#CCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate?
The InChIKey is CXOQABJPJDWJBG-RWJQOQLFSA-N. The full InChI is InChI=1S/C31H43F3N2O7/c1-10-11-13-18-23(43-29(40)30(42-9,31(32,33)34)22-16-14-12-15-17-22)21(6)26(37)35-24(19(2)3)27(38)36(7)25(20(4)5)28(39)41-8/h1,12,14-17,19-21,23-25H,11,13,18H2,2-9H3,(H,35,37)/t21-,23+,24-,25-,30+/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate has a molecular weight of 612.69 g/mol, XLogP of 4.24, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S,3R)-2-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoct-7-ynoyl]amino]butanoyl]amino]butanoate is sourced from PubChem (CID 11994939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).