tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate

C74H130N4O13 — CID 87215589

IUPACtert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate
SMILESCCCCCCCCCCCCOc1cc(CNC(=O)c2cc(OCCCNC(=O)OC(C)(C)C)c(OCCCNC(=O)OC(C)(C)C)c(OCCCNC(=O)OC(C)(C)C)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C74H130N4O13/c1-13-16-19-22-25-28-31-34-37-40-49-83-62-55-60(56-63(84-50-41-38-35-32-29-26-23-20-17-14-2)66(62)87-51-42-39-36-33-30-27-24-21-18-15-3)59-78-68(79)61-57-64(85-52-43-46-75-69(80)89-72(4,5)6)67(88-54-45-48-77-71(82)91-74(10,11)12)65(58-61)86-53-44-47-76-70(81)90-73(7,8)9/h55-58H,13-54,59H2,1-12H3,(H,75,80)(H,76,81)(H,77,82)(H,78,79)
InChIKeyYYRCLGUOTNKION-UHFFFAOYSA-N
MW1283.87 g/mol
LogP19.40
Rot. Bonds54

About tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate (PubChem CID 87215589) has the molecular formula C74H130N4O13 and a molecular weight of 1283.87 g/mol. Its IUPAC name is tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate
PubChem CID87215589
Molecular FormulaC74H130N4O13
Molecular Weight1283.87 g/mol
Exact Mass1282.96
IUPAC Nametert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate
SMILESCCCCCCCCCCCCOc1cc(CNC(=O)c2cc(OCCCNC(=O)OC(C)(C)C)c(OCCCNC(=O)OC(C)(C)C)c(OCCCNC(=O)OC(C)(C)C)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C74H130N4O13/c1-13-16-19-22-25-28-31-34-37-40-49-83-62-55-60(56-63(84-50-41-38-35-32-29-26-23-20-17-14-2)66(62)87-51-42-39-36-33-30-27-24-21-18-15-3)59-78-68(79)61-57-64(85-52-43-46-75-69(80)89-72(4,5)6)67(88-54-45-48-77-71(82)91-74(10,11)12)65(58-61)86-53-44-47-76-70(81)90-73(7,8)9/h55-58H,13-54,59H2,1-12H3,(H,75,80)(H,76,81)(H,77,82)(H,78,79)
InChIKeyYYRCLGUOTNKION-UHFFFAOYSA-N
XLogP19.40
TPSA199.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds54
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.87
LogP ≤ 519.40
H-Bond Donors ≤ 54
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'}

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Related Compounds

3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
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tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane
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tert-butyl N-[(4-amino-3-heptoxyphenyl)methyl]carbamate;ethane
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N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
CID 102351559
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
CID 102587410
3,4,5-tri(dotriacontoxy)benzoic acid
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2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410
tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate
CID 170018173
tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
CID 170018227

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate (CID 87215589) is tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate is CCCCCCCCCCCCOc1cc(CNC(=O)c2cc(OCCCNC(=O)OC(C)(C)C)c(OCCCNC(=O)OC(C)(C)C)c(OCCCNC(=O)OC(C)(C)C)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate?
The InChIKey is YYRCLGUOTNKION-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H130N4O13/c1-13-16-19-22-25-28-31-34-37-40-49-83-62-55-60(56-63(84-50-41-38-35-32-29-26-23-20-17-14-2)66(62)87-51-42-39-36-33-30-27-24-21-18-15-3)59-78-68(79)61-57-64(85-52-43-46-75-69(80)89-72(4,5)6)67(88-54-45-48-77-71(82)91-74(10,11)12)65(58-61)86-53-44-47-76-70(81)90-73(7,8)9/h55-58H,13-54,59H2,1-12H3,(H,75,80)(H,76,81)(H,77,82)(H,78,79).
What are the key properties of tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate?
tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate has a molecular weight of 1283.87 g/mol, XLogP of 19.40, 54 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 87215589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).