methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate

C67H133N3O9 — CID 118603450

IUPACmethyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate
SMILESCCCCCCCCCC[C@@H](O)CC(CCCC[C@@H](NC(=O)[C@@H](CCCCN(C[C@@H](O)CCCCCCCCCC)C[C@@H](O)CCCCCCCCCC)NC(=O)OC(C)(C)C)C(=O)OC)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C67H133N3O9/c1-9-13-17-21-25-29-33-37-46-58(71)53-57(54-59(72)47-38-34-30-26-22-18-14-10-2)45-41-42-51-63(65(76)78-8)68-64(75)62(69-66(77)79-67(5,6)7)50-43-44-52-70(55-60(73)48-39-35-31-27-23-19-15-11-3)56-61(74)49-40-36-32-28-24-20-16-12-4/h57-63,71-74H,9-56H2,1-8H3,(H,68,75)(H,69,77)/t58-,59-,60+,61+,62-,63-/m1/s1
InChIKeyMRLYMSSNVWDIOK-WCCMNQOKSA-N
MW1124.81 g/mol
LogP16.53
Rot. Bonds58

About methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate

methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate (PubChem CID 118603450) has the molecular formula C67H133N3O9 and a molecular weight of 1124.81 g/mol. Its IUPAC name is methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate.

Molecular Properties

Compound Namemethyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate
PubChem CID118603450
Molecular FormulaC67H133N3O9
Molecular Weight1124.81 g/mol
Exact Mass1124.00
IUPAC Namemethyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate
SMILESCCCCCCCCCC[C@@H](O)CC(CCCC[C@@H](NC(=O)[C@@H](CCCCN(C[C@@H](O)CCCCCCCCCC)C[C@@H](O)CCCCCCCCCC)NC(=O)OC(C)(C)C)C(=O)OC)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C67H133N3O9/c1-9-13-17-21-25-29-33-37-46-58(71)53-57(54-59(72)47-38-34-30-26-22-18-14-10-2)45-41-42-51-63(65(76)78-8)68-64(75)62(69-66(77)79-67(5,6)7)50-43-44-52-70(55-60(73)48-39-35-31-27-23-19-15-11-3)56-61(74)49-40-36-32-28-24-20-16-12-4/h57-63,71-74H,9-56H2,1-8H3,(H,68,75)(H,69,77)/t58-,59-,60+,61+,62-,63-/m1/s1
InChIKeyMRLYMSSNVWDIOK-WCCMNQOKSA-N
XLogP16.53
TPSA177.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.81
LogP ≤ 516.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate?
The IUPAC name of methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate (CID 118603450) is methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate.
What is the SMILES notation for methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate?
The canonical SMILES for methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate is CCCCCCCCCC[C@@H](O)CC(CCCC[C@@H](NC(=O)[C@@H](CCCCN(C[C@@H](O)CCCCCCCCCC)C[C@@H](O)CCCCCCCCCC)NC(=O)OC(C)(C)C)C(=O)OC)C[C@H](O)CCCCCCCCCC.
What is the InChIKey of methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate?
The InChIKey is MRLYMSSNVWDIOK-WCCMNQOKSA-N. The full InChI is InChI=1S/C67H133N3O9/c1-9-13-17-21-25-29-33-37-46-58(71)53-57(54-59(72)47-38-34-30-26-22-18-14-10-2)45-41-42-51-63(65(76)78-8)68-64(75)62(69-66(77)79-67(5,6)7)50-43-44-52-70(55-60(73)48-39-35-31-27-23-19-15-11-3)56-61(74)49-40-36-32-28-24-20-16-12-4/h57-63,71-74H,9-56H2,1-8H3,(H,68,75)(H,69,77)/t58-,59-,60+,61+,62-,63-/m1/s1.
What are the key properties of methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate?
methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate has a molecular weight of 1124.81 g/mol, XLogP of 16.53, 58 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,9R)-2-[[(2R)-6-[bis[(2S)-2-hydroxydodecyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-9-hydroxy-7-[(2R)-2-hydroxydodecyl]nonadecanoate is sourced from PubChem (CID 118603450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).