methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate

C35H56N2O11 — CID 170636930

IUPACmethyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate
SMILESC#CCOCCOCCOCCOCCOCCOCCOCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(C)(C)C)C(=O)OC
InChIInChI=1S/C35H56N2O11/c1-6-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-25-26-48-28-32(38)36-31(27-29-10-8-7-9-11-29)33(39)37-30(34(40)41-5)12-13-35(2,3)4/h1,7-11,30-31H,12-28H2,2-5H3,(H,36,38)(H,37,39)/t30-,31-/m0/s1
InChIKeyXGUVPWPVXQNGLG-CONSDPRKSA-N
MW680.84 g/mol
LogP1.95
Rot. Bonds29

About methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate

methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate (PubChem CID 170636930) has the molecular formula C35H56N2O11 and a molecular weight of 680.84 g/mol. Its IUPAC name is methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate
PubChem CID170636930
Molecular FormulaC35H56N2O11
Molecular Weight680.84 g/mol
Exact Mass680.39
IUPAC Namemethyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate
SMILESC#CCOCCOCCOCCOCCOCCOCCOCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(C)(C)C)C(=O)OC
InChIInChI=1S/C35H56N2O11/c1-6-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-25-26-48-28-32(38)36-31(27-29-10-8-7-9-11-29)33(39)37-30(34(40)41-5)12-13-35(2,3)4/h1,7-11,30-31H,12-28H2,2-5H3,(H,36,38)(H,37,39)/t30-,31-/m0/s1
InChIKeyXGUVPWPVXQNGLG-CONSDPRKSA-N
XLogP1.95
TPSA149.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2R)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate;dihydrate
CID 139054813
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 130272585
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate
CID 175892283
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate (CID 170636930) is methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate is C#CCOCCOCCOCCOCCOCCOCCOCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate?
The InChIKey is XGUVPWPVXQNGLG-CONSDPRKSA-N. The full InChI is InChI=1S/C35H56N2O11/c1-6-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-25-26-48-28-32(38)36-31(27-29-10-8-7-9-11-29)33(39)37-30(34(40)41-5)12-13-35(2,3)4/h1,7-11,30-31H,12-28H2,2-5H3,(H,36,38)(H,37,39)/t30-,31-/m0/s1.
What are the key properties of methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate?
methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate has a molecular weight of 680.84 g/mol, XLogP of 1.95, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5,5-dimethyl-2-[[(2S)-3-phenyl-2-[[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]hexanoate is sourced from PubChem (CID 170636930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).