[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-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate

C126H207N9O42 — CID 158667584

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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(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)OCC1CC2OC(C)=NC2C(C)C1C.CC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.NCCO.O=C(CCCO)CCOCC(COCCC(=O)CCCO)(COCCC(=O)NCCO)NCC(=O)c1ccccc1
InChIInChI=1S/C68H109N5O19.C29H46N2O10.C14H24O9.C13H21NO3.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;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;1-14(8-21-5-2-11(15)16,9-22-6-3-12(17)18)10-23-7-4-13(19)20;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;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);1-3,6-7,31-34H,4-5,8-23H2,(H,30,38);2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20);7-8,11-13H,5-6H2,1-4H3;4H,1-3H2
InChIKeyIDOADAVUEFLOPA-UHFFFAOYSA-N
MW2520.06 g/mol
LogP7.11
Rot. Bonds87

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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate (PubChem CID 158667584) has the molecular formula C126H207N9O42 and a molecular weight of 2520.06 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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
PubChem CID158667584
Molecular FormulaC126H207N9O42
Molecular Weight2520.06 g/mol
Exact Mass2518.43
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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(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)OCC1CC2OC(C)=NC2C(C)C1C.CC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.NCCO.O=C(CCCO)CCOCC(COCCC(=O)CCCO)(COCCC(=O)NCCO)NCC(=O)c1ccccc1
InChIInChI=1S/C68H109N5O19.C29H46N2O10.C14H24O9.C13H21NO3.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;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;1-14(8-21-5-2-11(15)16,9-22-6-3-12(17)18)10-23-7-4-13(19)20;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;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);1-3,6-7,31-34H,4-5,8-23H2,(H,30,38);2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20);7-8,11-13H,5-6H2,1-4H3;4H,1-3H2
InChIKeyIDOADAVUEFLOPA-UHFFFAOYSA-N
XLogP7.11
TPSA728.37 Ų
H-Bond Donors15
H-Bond Acceptors43
Rotatable Bonds87
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002520.06
LogP ≤ 57.11
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1043

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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate (CID 158667584) 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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(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)OCC1CC2OC(C)=NC2C(C)C1C.CC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.NCCO.O=C(CCCO)CCOCC(COCCC(=O)CCCO)(COCCC(=O)NCCO)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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
The InChIKey is IDOADAVUEFLOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H109N5O19.C29H46N2O10.C14H24O9.C13H21NO3.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;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;1-14(8-21-5-2-11(15)16,9-22-6-3-12(17)18)10-23-7-4-13(19)20;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;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);1-3,6-7,31-34H,4-5,8-23H2,(H,30,38);2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20);7-8,11-13H,5-6H2,1-4H3;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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate has a molecular weight of 2520.06 g/mol, XLogP of 7.11, 87 rotatable bonds, 15 hydrogen bond donors, and 43 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-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate;2-aminoethanol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-methylpropoxy]propanoic acid;N-(2-hydroxyethyl)-3-[3-(6-hydroxy-3-oxohexoxy)-2-[(6-hydroxy-3-oxohexoxy)methyl]-2-(phenacylamino)propoxy]propanamide;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate is sourced from PubChem (CID 158667584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).