3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate

C70H127N3O13Si — CID 10558335

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate
SMILESCC(C)(C)OC(=O)N(CCCCCCCCCCC(=O)OCCCN(CCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)CCCOC(=O)CCCCCCCCCCN(CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C70H127N3O13Si/c1-67(2,3)84-64(77)71(53-42-56-81-62(75)48-37-28-22-16-19-26-32-41-52-73(66(79)86-69(7,8)9)55-44-58-83-87(13,14)70(10,11)12)50-39-30-24-18-15-21-27-36-47-61(74)80-57-43-54-72(65(78)85-68(4,5)6)51-40-31-25-20-17-23-29-38-49-63(76)82-59-60-45-34-33-35-46-60/h33-35,45-46H,15-32,36-44,47-59H2,1-14H3
InChIKeyCCRJQQKMMFFIMP-UHFFFAOYSA-N
MW1246.88 g/mol
LogP18.25
Rot. Bonds48

About 3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate

3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate (PubChem CID 10558335) has the molecular formula C70H127N3O13Si and a molecular weight of 1246.88 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate
PubChem CID10558335
Molecular FormulaC70H127N3O13Si
Molecular Weight1246.88 g/mol
Exact Mass1245.91
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate
SMILESCC(C)(C)OC(=O)N(CCCCCCCCCCC(=O)OCCCN(CCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)CCCOC(=O)CCCCCCCCCCN(CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C70H127N3O13Si/c1-67(2,3)84-64(77)71(53-42-56-81-62(75)48-37-28-22-16-19-26-32-41-52-73(66(79)86-69(7,8)9)55-44-58-83-87(13,14)70(10,11)12)50-39-30-24-18-15-21-27-36-47-61(74)80-57-43-54-72(65(78)85-68(4,5)6)51-40-31-25-20-17-23-29-38-49-63(76)82-59-60-45-34-33-35-46-60/h33-35,45-46H,15-32,36-44,47-59H2,1-14H3
InChIKeyCCRJQQKMMFFIMP-UHFFFAOYSA-N
XLogP18.25
TPSA176.75 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.88
LogP ≤ 518.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(Dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate
CID 169107811
Benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate
CID 11553401
tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate
CID 57413410
tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate
CID 135011958
tert-Butyl 11-([(benzyloxy)carbonyl]amino)undecanoate
CID 546147
12-([2-(2-([(11-Ethoxycarbonyl-undecyl)-methyl-carbamoyl]-methoxy)-1-phenyl-ethoxy)-acetyl]-methyl-amino)-dodecanoic acid, ethyl ester
CID 568724
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 10787572
tert-butyl (4S)-2,2-dimethyl-5-[[[(2S)-4-methyl-1-oxo-1-(2-trimethylsilylethoxy)pentan-2-yl]-phenylmethoxycarbonylamino]methyl]-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 13727779
Ethyl 5-(1-benzyloxycarbonyl-4-piperidyl)valerate
CID 14046929
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
CID 15416235
benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 15671514
(2R,4R)-1-benzyloxycarbonyl-2-(2-formylethyl)-4-t-butyldimethylsilyloxypyrrolidine
CID 15671519

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate (CID 10558335) is 3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate is CC(C)(C)OC(=O)N(CCCCCCCCCCC(=O)OCCCN(CCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)CCCOC(=O)CCCCCCCCCCN(CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate?
The InChIKey is CCRJQQKMMFFIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H127N3O13Si/c1-67(2,3)84-64(77)71(53-42-56-81-62(75)48-37-28-22-16-19-26-32-41-52-73(66(79)86-69(7,8)9)55-44-58-83-87(13,14)70(10,11)12)50-39-30-24-18-15-21-27-36-47-61(74)80-57-43-54-72(65(78)85-68(4,5)6)51-40-31-25-20-17-23-29-38-49-63(76)82-59-60-45-34-33-35-46-60/h33-35,45-46H,15-32,36-44,47-59H2,1-14H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate?
3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate has a molecular weight of 1246.88 g/mol, XLogP of 18.25, 48 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-(11-oxo-11-phenylmethoxyundecyl)amino]propyl 11-[3-[11-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoyloxy]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoate is sourced from PubChem (CID 10558335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).