[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid

C226H395N15O80 — CID 157226357

IUPAC[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)NC(=O)CCCCCN)C(C)C(C)C1C.CC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)NC(=O)CCCCCNC(=O)OCc2ccccc2)C(C)C(C)C1C.CC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)C(C)C(C)C1C.O=C(O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C78H133N5O27.C70H127N5O25.C64H116N4O24.C14H19NO4/c1-54-57(4)67(48-104-63(10)84)108-74(60(54)7)101-44-41-95-38-35-92-32-26-79-70(87)22-29-98-51-78(83-73(90)21-17-14-18-25-82-77(91)107-47-66-19-15-13-16-20-66,52-99-30-23-71(88)80-27-33-93-36-39-96-42-45-102-75-61(8)55(2)58(5)68(109-75)49-105-64(11)85)53-100-31-24-72(89)81-28-34-94-37-40-97-43-46-103-76-62(9)56(3)59(6)69(110-76)50-106-65(12)86;1-48-51(4)60(42-95-57(10)76)98-67(54(48)7)92-39-36-86-33-30-83-27-21-72-63(79)17-24-89-45-70(75-66(82)16-14-13-15-20-71,46-90-25-18-64(80)73-22-28-84-31-34-87-37-40-93-68-55(8)49(2)52(5)61(99-68)43-96-58(11)77)47-91-26-19-65(81)74-23-29-85-32-35-88-38-41-94-69-56(9)50(3)53(6)62(100-69)44-97-59(12)78;1-43-46(4)55(37-87-52(10)69)90-61(49(43)7)84-34-31-78-28-25-75-22-16-66-58(72)13-19-81-40-64(65,41-82-20-14-59(73)67-17-23-76-26-29-79-32-35-85-62-50(8)44(2)47(5)56(91-62)38-88-53(11)70)42-83-21-15-60(74)68-18-24-77-27-30-80-33-36-86-63-51(9)45(3)48(6)57(92-63)39-89-54(12)71;16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h13,15-16,19-20,54-62,67-69,74-76H,14,17-18,21-53H2,1-12H3,(H,79,87)(H,80,88)(H,81,89)(H,82,91)(H,83,90);48-56,60-62,67-69H,13-47,71H2,1-12H3,(H,72,79)(H,73,80)(H,74,81)(H,75,82);43-51,55-57,61-63H,13-42,65H2,1-12H3,(H,66,72)(H,67,73)(H,68,74);1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)
InChIKeyATOTXASWURBGKY-UHFFFAOYSA-N
MW4602.67 g/mol
LogP14.85
Rot. Bonds176

About [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid

[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 157226357) has the molecular formula C226H395N15O80 and a molecular weight of 4602.67 g/mol. Its IUPAC name is [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID157226357
Molecular FormulaC226H395N15O80
Molecular Weight4602.67 g/mol
Exact Mass4599.73
IUPAC Name[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)NC(=O)CCCCCN)C(C)C(C)C1C.CC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)NC(=O)CCCCCNC(=O)OCc2ccccc2)C(C)C(C)C1C.CC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)C(C)C(C)C1C.O=C(O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C78H133N5O27.C70H127N5O25.C64H116N4O24.C14H19NO4/c1-54-57(4)67(48-104-63(10)84)108-74(60(54)7)101-44-41-95-38-35-92-32-26-79-70(87)22-29-98-51-78(83-73(90)21-17-14-18-25-82-77(91)107-47-66-19-15-13-16-20-66,52-99-30-23-71(88)80-27-33-93-36-39-96-42-45-102-75-61(8)55(2)58(5)68(109-75)49-105-64(11)85)53-100-31-24-72(89)81-28-34-94-37-40-97-43-46-103-76-62(9)56(3)59(6)69(110-76)50-106-65(12)86;1-48-51(4)60(42-95-57(10)76)98-67(54(48)7)92-39-36-86-33-30-83-27-21-72-63(79)17-24-89-45-70(75-66(82)16-14-13-15-20-71,46-90-25-18-64(80)73-22-28-84-31-34-87-37-40-93-68-55(8)49(2)52(5)61(99-68)43-96-58(11)77)47-91-26-19-65(81)74-23-29-85-32-35-88-38-41-94-69-56(9)50(3)53(6)62(100-69)44-97-59(12)78;1-43-46(4)55(37-87-52(10)69)90-61(49(43)7)84-34-31-78-28-25-75-22-16-66-58(72)13-19-81-40-64(65,41-82-20-14-59(73)67-17-23-76-26-29-79-32-35-85-62-50(8)44(2)47(5)56(91-62)38-88-53(11)70)42-83-21-15-60(74)68-18-24-77-27-30-80-33-36-86-63-51(9)45(3)48(6)57(92-63)39-89-54(12)71;16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h13,15-16,19-20,54-62,67-69,74-76H,14,17-18,21-53H2,1-12H3,(H,79,87)(H,80,88)(H,81,89)(H,82,91)(H,83,90);48-56,60-62,67-69H,13-47,71H2,1-12H3,(H,72,79)(H,73,80)(H,74,81)(H,75,82);43-51,55-57,61-63H,13-42,65H2,1-12H3,(H,66,72)(H,67,73)(H,68,74);1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)
InChIKeyATOTXASWURBGKY-UHFFFAOYSA-N
XLogP14.85
TPSA1138.15 Ų
H-Bond Donors16
H-Bond Acceptors81
Rotatable Bonds176
Heavy Atoms321
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004602.67
LogP ≤ 514.85
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1081

Computed Properties (RDKit)

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

Analyze [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid (CID 157226357) is [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid is CC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)NC(=O)CCCCCN)C(C)C(C)C1C.CC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)NC(=O)CCCCCNC(=O)OCc2ccccc2)C(C)C(C)C1C.CC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(N)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)C(C)C(C)C1C.O=C(O)CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is ATOTXASWURBGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H133N5O27.C70H127N5O25.C64H116N4O24.C14H19NO4/c1-54-57(4)67(48-104-63(10)84)108-74(60(54)7)101-44-41-95-38-35-92-32-26-79-70(87)22-29-98-51-78(83-73(90)21-17-14-18-25-82-77(91)107-47-66-19-15-13-16-20-66,52-99-30-23-71(88)80-27-33-93-36-39-96-42-45-102-75-61(8)55(2)58(5)68(109-75)49-105-64(11)85)53-100-31-24-72(89)81-28-34-94-37-40-97-43-46-103-76-62(9)56(3)59(6)69(110-76)50-106-65(12)86;1-48-51(4)60(42-95-57(10)76)98-67(54(48)7)92-39-36-86-33-30-83-27-21-72-63(79)17-24-89-45-70(75-66(82)16-14-13-15-20-71,46-90-25-18-64(80)73-22-28-84-31-34-87-37-40-93-68-55(8)49(2)52(5)61(99-68)43-96-58(11)77)47-91-26-19-65(81)74-23-29-85-32-35-88-38-41-94-69-56(9)50(3)53(6)62(100-69)44-97-59(12)78;1-43-46(4)55(37-87-52(10)69)90-61(49(43)7)84-34-31-78-28-25-75-22-16-66-58(72)13-19-81-40-64(65,41-82-20-14-59(73)67-17-23-76-26-29-79-32-35-85-62-50(8)44(2)47(5)56(91-62)38-88-53(11)70)42-83-21-15-60(74)68-18-24-77-27-30-80-33-36-86-63-51(9)45(3)48(6)57(92-63)39-89-54(12)71;16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h13,15-16,19-20,54-62,67-69,74-76H,14,17-18,21-53H2,1-12H3,(H,79,87)(H,80,88)(H,81,89)(H,82,91)(H,83,90);48-56,60-62,67-69H,13-47,71H2,1-12H3,(H,72,79)(H,73,80)(H,74,81)(H,75,82);43-51,55-57,61-63H,13-42,65H2,1-12H3,(H,66,72)(H,67,73)(H,68,74);1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17).
What are the key properties of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid?
[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 4602.67 g/mol, XLogP of 14.85, 176 rotatable bonds, 16 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(6-aminohexanoylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-aminopropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 157226357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).