[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate

C205H329N15O65 — CID 157298888

IUPAC[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
SMILESCC(=O)NC1C(OCCCC(=O)CCOCC(COCCC(=O)CCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)NCC(=O)c2ccccc2)CC(COC(C)=O)C(C)C1C.CC(=O)NC1C(OCCCC(=O)CCOCC(N)(COCCC(=O)CCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)CC(COC(C)=O)C(C)C1C.CC(=O)OCC1CC2OC(C)=NC2C(C)C1C.NCCO.O=C(CCCO)CCOCC(COCCC(=O)CCCO)(COCCC(=O)NCCO)NCC(=O)c1ccccc1.O=C(O)CCCC(=O)OCc1ccccc1.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(=O)c1ccccc1
InChIInChI=1S/C68H109N5O19.C60H103N5O18.C29H46N2O10.C21H29NO10.C13H21NO3.C12H14O4.C2H7NO/c1-42-45(4)65(71-48(7)74)61(32-55(42)36-90-51(10)77)87-26-16-20-58(80)22-28-84-39-68(70-35-60(82)54-18-14-13-15-19-54,40-85-29-23-59(81)21-17-27-88-62-33-56(37-91-52(11)78)43(2)46(5)66(62)72-49(8)75)41-86-30-24-64(83)69-25-31-89-63-34-57(38-92-53(12)79)44(3)47(6)67(63)73-50(9)76;1-36-39(4)57(63-42(7)66)53(27-48(36)30-81-45(10)69)78-21-13-15-51(72)17-23-75-33-60(61,34-76-24-18-52(73)16-14-22-79-54-28-49(31-82-46(11)70)37(2)40(5)58(54)64-43(8)67)35-77-25-19-56(74)62-20-26-80-55-29-50(32-83-47(12)71)38(3)41(6)59(55)65-44(9)68;32-14-4-8-25(35)10-17-39-21-29(22-40-18-11-26(36)9-5-15-33,23-41-19-12-28(38)30-13-16-34)31-20-27(37)24-6-2-1-3-7-24;23-17(16-4-2-1-3-5-16)12-22-21(13-30-9-6-18(24)25,14-31-10-7-19(26)27)15-32-11-8-20(28)29;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10;3-1-2-4/h13-15,18-19,42-47,55-57,61-63,65-67,70H,16-17,20-41H2,1-12H3,(H,69,83)(H,71,74)(H,72,75)(H,73,76);36-41,48-50,53-55,57-59H,13-35,61H2,1-12H3,(H,62,74)(H,63,66)(H,64,67)(H,65,68);1-3,6-7,31-34H,4-5,8-23H2,(H,30,38);1-5,22H,6-15H2,(H,24,25)(H,26,27)(H,28,29);7-8,11-13H,5-6H2,1-4H3;1-3,5-6H,4,7-9H2,(H,13,14);4H,1-3H2
InChIKeyBBQVTLPGYHVDTM-UHFFFAOYSA-N
MW4043.93 g/mol
LogP13.25
Rot. Bonds135

About [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate

[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate (PubChem CID 157298888) has the molecular formula C205H329N15O65 and a molecular weight of 4043.93 g/mol. Its IUPAC name is [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate.

Molecular Properties

Compound Name[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
PubChem CID157298888
Molecular FormulaC205H329N15O65
Molecular Weight4043.93 g/mol
Exact Mass4041.29
IUPAC Name[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
SMILESCC(=O)NC1C(OCCCC(=O)CCOCC(COCCC(=O)CCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)NCC(=O)c2ccccc2)CC(COC(C)=O)C(C)C1C.CC(=O)NC1C(OCCCC(=O)CCOCC(N)(COCCC(=O)CCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)CC(COC(C)=O)C(C)C1C.CC(=O)OCC1CC2OC(C)=NC2C(C)C1C.NCCO.O=C(CCCO)CCOCC(COCCC(=O)CCCO)(COCCC(=O)NCCO)NCC(=O)c1ccccc1.O=C(O)CCCC(=O)OCc1ccccc1.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(=O)c1ccccc1
InChIInChI=1S/C68H109N5O19.C60H103N5O18.C29H46N2O10.C21H29NO10.C13H21NO3.C12H14O4.C2H7NO/c1-42-45(4)65(71-48(7)74)61(32-55(42)36-90-51(10)77)87-26-16-20-58(80)22-28-84-39-68(70-35-60(82)54-18-14-13-15-19-54,40-85-29-23-59(81)21-17-27-88-62-33-56(37-91-52(11)78)43(2)46(5)66(62)72-49(8)75)41-86-30-24-64(83)69-25-31-89-63-34-57(38-92-53(12)79)44(3)47(6)67(63)73-50(9)76;1-36-39(4)57(63-42(7)66)53(27-48(36)30-81-45(10)69)78-21-13-15-51(72)17-23-75-33-60(61,34-76-24-18-52(73)16-14-22-79-54-28-49(31-82-46(11)70)37(2)40(5)58(54)64-43(8)67)35-77-25-19-56(74)62-20-26-80-55-29-50(32-83-47(12)71)38(3)41(6)59(55)65-44(9)68;32-14-4-8-25(35)10-17-39-21-29(22-40-18-11-26(36)9-5-15-33,23-41-19-12-28(38)30-13-16-34)31-20-27(37)24-6-2-1-3-7-24;23-17(16-4-2-1-3-5-16)12-22-21(13-30-9-6-18(24)25,14-31-10-7-19(26)27)15-32-11-8-20(28)29;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10;3-1-2-4/h13-15,18-19,42-47,55-57,61-63,65-67,70H,16-17,20-41H2,1-12H3,(H,69,83)(H,71,74)(H,72,75)(H,73,76);36-41,48-50,53-55,57-59H,13-35,61H2,1-12H3,(H,62,74)(H,63,66)(H,64,67)(H,65,68);1-3,6-7,31-34H,4-5,8-23H2,(H,30,38);1-5,22H,6-15H2,(H,24,25)(H,26,27)(H,28,29);7-8,11-13H,5-6H2,1-4H3;1-3,5-6H,4,7-9H2,(H,13,14);4H,1-3H2
InChIKeyBBQVTLPGYHVDTM-UHFFFAOYSA-N
XLogP13.25
TPSA1131.91 Ų
H-Bond Donors22
H-Bond Acceptors67
Rotatable Bonds135
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004043.93
LogP ≤ 513.25
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1067

Computed Properties (RDKit)

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

Analyze [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
The IUPAC name of [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate (CID 157298888) is [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate.
What is the SMILES notation for [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
The canonical SMILES for [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate is CC(=O)NC1C(OCCCC(=O)CCOCC(COCCC(=O)CCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)NCC(=O)c2ccccc2)CC(COC(C)=O)C(C)C1C.CC(=O)NC1C(OCCCC(=O)CCOCC(N)(COCCC(=O)CCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)CC(COC(C)=O)C(C)C1C.CC(=O)OCC1CC2OC(C)=NC2C(C)C1C.NCCO.O=C(CCCO)CCOCC(COCCC(=O)CCCO)(COCCC(=O)NCCO)NCC(=O)c1ccccc1.O=C(O)CCCC(=O)OCc1ccccc1.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(=O)c1ccccc1.
What is the InChIKey of [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
The InChIKey is BBQVTLPGYHVDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H109N5O19.C60H103N5O18.C29H46N2O10.C21H29NO10.C13H21NO3.C12H14O4.C2H7NO/c1-42-45(4)65(71-48(7)74)61(32-55(42)36-90-51(10)77)87-26-16-20-58(80)22-28-84-39-68(70-35-60(82)54-18-14-13-15-19-54,40-85-29-23-59(81)21-17-27-88-62-33-56(37-91-52(11)78)43(2)46(5)66(62)72-49(8)75)41-86-30-24-64(83)69-25-31-89-63-34-57(38-92-53(12)79)44(3)47(6)67(63)73-50(9)76;1-36-39(4)57(63-42(7)66)53(27-48(36)30-81-45(10)69)78-21-13-15-51(72)17-23-75-33-60(61,34-76-24-18-52(73)16-14-22-79-54-28-49(31-82-46(11)70)37(2)40(5)58(54)64-43(8)67)35-77-25-19-56(74)62-20-26-80-55-29-50(32-83-47(12)71)38(3)41(6)59(55)65-44(9)68;32-14-4-8-25(35)10-17-39-21-29(22-40-18-11-26(36)9-5-15-33,23-41-19-12-28(38)30-13-16-34)31-20-27(37)24-6-2-1-3-7-24;23-17(16-4-2-1-3-5-16)12-22-21(13-30-9-6-18(24)25,14-31-10-7-19(26)27)15-32-11-8-20(28)29;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10;3-1-2-4/h13-15,18-19,42-47,55-57,61-63,65-67,70H,16-17,20-41H2,1-12H3,(H,69,83)(H,71,74)(H,72,75)(H,73,76);36-41,48-50,53-55,57-59H,13-35,61H2,1-12H3,(H,62,74)(H,63,66)(H,64,67)(H,65,68);1-3,6-7,31-34H,4-5,8-23H2,(H,30,38);1-5,22H,6-15H2,(H,24,25)(H,26,27)(H,28,29);7-8,11-13H,5-6H2,1-4H3;1-3,5-6H,4,7-9H2,(H,13,14);4H,1-3H2.
What are the key properties of [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate has a molecular weight of 4043.93 g/mol, XLogP of 13.25, 135 rotatable bonds, 22 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-aminopropoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;5-oxo-5-phenylmethoxypentanoic acid;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate is sourced from PubChem (CID 157298888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).