[4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate

C199H358N14O43 — CID 158685222

About [4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate

[4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate (PubChem CID 158685222) has the molecular formula C199H358N14O43 and a molecular weight of 3635.11 g/mol. Its IUPAC name is [4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(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-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
• PubChem CID: 158685222
• Molecular Formula: C199H358N14O43
• Molecular Weight: 3635.11 g/mol
• Exact Mass: 3632.63
• IUPAC Name: [4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
• SMILES: CC(=O)NC1C(OCCCCCCCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCCCCCCCCCCCOC2CC(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.NCCCCCCCCCCCCO.O=C(CCOCC(COCCC(=O)NCCCCCCCCCCCCO)(COCCC(=O)NCCCCCCCCCCCCO)NCC(=O)c1ccccc1)NCCCCCCCCCCCCO.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(=O)c1ccccc1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C96H167N7O19.C57H104N4O10.C21H29NO10.C13H21NO3.C12H27NO.5H2/c1-70-73(4)93(101-76(7)104)87(60-83(70)64-120-79(10)107)117-54-43-34-28-22-16-13-19-25-31-40-51-97-90(111)48-57-114-67-96(100-63-86(110)82-46-38-37-39-47-82,68-115-58-49-91(112)98-52-41-32-26-20-14-17-23-29-35-44-55-118-88-61-84(65-121-80(11)108)71(2)74(5)94(88)102-77(8)105)69-116-59-50-92(113)99-53-42-33-27-21-15-18-24-30-36-45-56-119-89-62-85(66-122-81(12)109)72(3)75(6)95(89)103-78(9)106;62-42-31-22-16-10-4-1-7-13-19-28-39-58-54(66)36-45-69-49-57(61-48-53(65)52-34-26-25-27-35-52,50-70-46-37-55(67)59-40-29-20-14-8-2-5-11-17-23-32-43-63)51-71-47-38-56(68)60-41-30-21-15-9-3-6-12-18-24-33-44-64;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;13-11-9-7-5-3-1-2-4-6-8-10-12-14;;;;;/h37-39,46-47,70-75,83-85,87-89,93-95,100H,13-36,40-45,48-69H2,1-12H3,(H,97,111)(H,98,112)(H,99,113)(H,101,104)(H,102,105)(H,103,106);25-27,34-35,61-64H,1-24,28-33,36-51H2,(H,58,66)(H,59,67)(H,60,68);1-5,22H,6-15H2,(H,24,25)(H,26,27)(H,28,29);7-8,11-13H,5-6H2,1-4H3;14H,1-13H2;5*1H
• InChIKey: IFQOBYISRSNGOE-UHFFFAOYSA-N
• XLogP: 30.92
• TPSA: 805.59 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 45
• Rotatable Bonds: 157
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3635.11
LogP ≤ 5	30.92
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(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-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate (CID 158685222) is [4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(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-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(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-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate is CC(=O)NC1C(OCCCCCCCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCCCCCCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCCCCCCCCCCCOC2CC(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.NCCCCCCCCCCCCO.O=C(CCOCC(COCCC(=O)NCCCCCCCCCCCCO)(COCCC(=O)NCCCCCCCCCCCCO)NCC(=O)c1ccccc1)NCCCCCCCCCCCCO.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NCC(=O)c1ccccc1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of [4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?

The InChIKey is IFQOBYISRSNGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H167N7O19.C57H104N4O10.C21H29NO10.C13H21NO3.C12H27NO.5H2/c1-70-73(4)93(101-76(7)104)87(60-83(70)64-120-79(10)107)117-54-43-34-28-22-16-13-19-25-31-40-51-97-90(111)48-57-114-67-96(100-63-86(110)82-46-38-37-39-47-82,68-115-58-49-91(112)98-52-41-32-26-20-14-17-23-29-35-44-55-118-88-61-84(65-121-80(11)108)71(2)74(5)94(88)102-77(8)105)69-116-59-50-92(113)99-53-42-33-27-21-15-18-24-30-36-45-56-119-89-62-85(66-122-81(12)109)72(3)75(6)95(89)103-78(9)106;62-42-31-22-16-10-4-1-7-13-19-28-39-58-54(66)36-45-69-49-57(61-48-53(65)52-34-26-25-27-35-52,50-70-46-37-55(67)59-40-29-20-14-8-2-5-11-17-23-32-43-63)51-71-47-38-56(68)60-41-30-21-15-9-3-6-12-18-24-33-44-64;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;13-11-9-7-5-3-1-2-4-6-8-10-12-14;;;;;/h37-39,46-47,70-75,83-85,87-89,93-95,100H,13-36,40-45,48-69H2,1-12H3,(H,97,111)(H,98,112)(H,99,113)(H,101,104)(H,102,105)(H,103,106);25-27,34-35,61-64H,1-24,28-33,36-51H2,(H,58,66)(H,59,67)(H,60,68);1-5,22H,6-15H2,(H,24,25)(H,26,27)(H,28,29);7-8,11-13H,5-6H2,1-4H3;14H,1-13H2;5*1H.

What are the key properties of [4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?

[4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate has a molecular weight of 3635.11 g/mol, XLogP of 30.92, 157 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetamido-5-[12-[3-[3-[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]-2-[[3-[12-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxydodecylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]dodecoxy]-2,3-dimethylcyclohexyl]methyl acetate;12-aminododecan-1-ol;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenacylamino)propoxy]propanoic acid;N-(12-hydroxydodecyl)-3-[3-[3-(12-hydroxydodecylamino)-3-oxopropoxy]-2-[[3-(12-hydroxydodecylamino)-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanamide;molecular hydrogen;(2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate is sourced from PubChem (CID 158685222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).