tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate

C51H98N6O21 — CID 152944153

IUPACtert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate
SMILESCC(C)(C)OC(=O)CCC(CC(=O)[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCN)NC(=O)COCCOCCOCCOCCOCCN)C(=O)NCCOCCOCCONC(=O)OC(C)(C)C
InChIInChI=1S/C51H98N6O21/c1-50(2,3)77-47(61)11-10-42(48(62)55-15-18-66-21-24-73-37-38-76-57-49(63)78-51(4,5)6)39-44(58)43(56-46(60)41-75-36-34-72-32-30-70-28-26-68-23-20-65-17-13-53)9-7-8-14-54-45(59)40-74-35-33-71-31-29-69-27-25-67-22-19-64-16-12-52/h42-43H,7-41,52-53H2,1-6H3,(H,54,59)(H,55,62)(H,56,60)(H,57,63)/t42?,43-/m1/s1
InChIKeyUNKILHGPPTYOSA-XFCPCMSTSA-N
MW1131.37 g/mol
LogP0.14
Rot. Bonds55

About tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate

tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate (PubChem CID 152944153) has the molecular formula C51H98N6O21 and a molecular weight of 1131.37 g/mol. Its IUPAC name is tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate.

Molecular Properties

Compound Nametert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate
PubChem CID152944153
Molecular FormulaC51H98N6O21
Molecular Weight1131.37 g/mol
Exact Mass1130.68
IUPAC Nametert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate
SMILESCC(C)(C)OC(=O)CCC(CC(=O)[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCN)NC(=O)COCCOCCOCCOCCOCCN)C(=O)NCCOCCOCCONC(=O)OC(C)(C)C
InChIInChI=1S/C51H98N6O21/c1-50(2,3)77-47(61)11-10-42(48(62)55-15-18-66-21-24-73-37-38-76-57-49(63)78-51(4,5)6)39-44(58)43(56-46(60)41-75-36-34-72-32-30-70-28-26-68-23-20-65-17-13-53)9-7-8-14-54-45(59)40-74-35-33-71-31-29-69-27-25-67-22-19-64-16-12-52/h42-43H,7-41,52-53H2,1-6H3,(H,54,59)(H,55,62)(H,56,60)(H,57,63)/t42?,43-/m1/s1
InChIKeyUNKILHGPPTYOSA-XFCPCMSTSA-N
XLogP0.14
TPSA341.03 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds55
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.37
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate with MolForge

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Related Compounds

tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane
CID 145199356
tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 158992633
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166851289
(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide
CID 129175533
tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate
CID 165017908
N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
CID 162478353
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 122701703
(2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide
CID 177101607
tert-butyl (4R)-4-amino-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate;tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate;tert-butyl (4S,7R)-7,11-diamino-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate;6-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3S)-3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]hexanedioate;tert-butyl (4S,7R)-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxo-7,11-bis(phenylmethoxycarbonylamino)undecanoate;(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;9H-fluoren-9-ylmethyl deuterioformate;(2S)-2-[(2-methylpropan-2-yl)oxyamino]pentanedioic acid
CID 165009843
dibutyl 2-[[5-[(1-butoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)amino]-4-[[2-[2-[2-[[2-[[5-[[1-[2-[2-[2-[[5-[(5-butoxy-1,5-dioxo-1-phenylmethoxypentan-2-yl)amino]-1-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 171419298
methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate
CID 175893267
tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate
CID 91463734

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate?
The IUPAC name of tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate (CID 152944153) is tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate.
What is the SMILES notation for tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate?
The canonical SMILES for tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate is CC(C)(C)OC(=O)CCC(CC(=O)[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCN)NC(=O)COCCOCCOCCOCCOCCN)C(=O)NCCOCCOCCONC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate?
The InChIKey is UNKILHGPPTYOSA-XFCPCMSTSA-N. The full InChI is InChI=1S/C51H98N6O21/c1-50(2,3)77-47(61)11-10-42(48(62)55-15-18-66-21-24-73-37-38-76-57-49(63)78-51(4,5)6)39-44(58)43(56-46(60)41-75-36-34-72-32-30-70-28-26-68-23-20-65-17-13-53)9-7-8-14-54-45(59)40-74-35-33-71-31-29-69-27-25-67-22-19-64-16-12-52/h42-43H,7-41,52-53H2,1-6H3,(H,54,59)(H,55,62)(H,56,60)(H,57,63)/t42?,43-/m1/s1.
What are the key properties of tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate?
tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate has a molecular weight of 1131.37 g/mol, XLogP of 0.14, 55 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate is sourced from PubChem (CID 152944153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).