butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate

C145H270N8O48 — CID 158794661

About butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate

butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate (PubChem CID 158794661) has the molecular formula C145H270N8O48 and a molecular weight of 2893.76 g/mol. Its IUPAC name is butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate.

Molecular Properties

• Compound Name: butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate
• PubChem CID: 158794661
• Molecular Formula: C145H270N8O48
• Molecular Weight: 2893.76 g/mol
• Exact Mass: 2891.89
• IUPAC Name: butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate
• SMILES: CC(C)(C)OC(=O)CCOCC(N)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C.CCCCCCCCCCC(=O)OC.CCCCN.CCCCNC(=O)CCOCC(COCCC(=O)NCCCC)(COCCC(=O)NCCCC)NC(=O)CCCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.COC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C.O=C=O.O=CO
• InChI: InChI=1S/C38H72N4O9.C38H69NO12.C26H45NO12.C25H47NO9.C12H24O2.C4H11N.CH2O2.CO2/c1-5-8-24-39-33(43)21-27-49-30-38(31-50-28-22-34(44)40-25-9-6-2,32-51-29-23-35(45)41-26-10-7-3)42-36(46)19-17-15-13-11-12-14-16-18-20-37(47)48-4;1-35(2,3)49-32(42)21-24-46-27-38(28-47-25-22-33(43)50-36(4,5)6,29-48-26-23-34(44)51-37(7,8)9)39-30(40)19-17-15-13-11-12-14-16-18-20-31(41)45-10;1-36-25(35)11-9-7-5-3-2-4-6-8-10-21(28)27-26(18-37-15-12-22(29)30,19-38-16-13-23(31)32)20-39-17-14-24(33)34;1-22(2,3)33-19(27)10-13-30-16-25(26,17-31-14-11-20(28)34-23(4,5)6)18-32-15-12-21(29)35-24(7,8)9;1-3-4-5-6-7-8-9-10-11-12(13)14-2;1-2-3-4-5;2*2-1-3/h5-32H2,1-4H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46);11-29H2,1-10H3,(H,39,40);2-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34);10-18,26H2,1-9H3;3-11H2,1-2H3;2-5H2,1H3;1H,(H,2,3)
• InChIKey: ISSHZHKWNHQWAY-UHFFFAOYSA-N
• XLogP: 19.92
• TPSA: 783.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 46
• Rotatable Bonds: 116
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2893.76
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate?

The IUPAC name of butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate (CID 158794661) is butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate.

What is the SMILES notation for butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate?

The canonical SMILES for butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate is CC(C)(C)OC(=O)CCOCC(N)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C.CCCCCCCCCCC(=O)OC.CCCCN.CCCCNC(=O)CCOCC(COCCC(=O)NCCCC)(COCCC(=O)NCCCC)NC(=O)CCCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.COC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C.O=C=O.O=CO.

What is the InChIKey of butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate?

The InChIKey is ISSHZHKWNHQWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N4O9.C38H69NO12.C26H45NO12.C25H47NO9.C12H24O2.C4H11N.CH2O2.CO2/c1-5-8-24-39-33(43)21-27-49-30-38(31-50-28-22-34(44)40-25-9-6-2,32-51-29-23-35(45)41-26-10-7-3)42-36(46)19-17-15-13-11-12-14-16-18-20-37(47)48-4;1-35(2,3)49-32(42)21-24-46-27-38(28-47-25-22-33(43)50-36(4,5)6,29-48-26-23-34(44)51-37(7,8)9)39-30(40)19-17-15-13-11-12-14-16-18-20-31(41)45-10;1-36-25(35)11-9-7-5-3-2-4-6-8-10-21(28)27-26(18-37-15-12-22(29)30,19-38-16-13-23(31)32)20-39-17-14-24(33)34;1-22(2,3)33-19(27)10-13-30-16-25(26,17-31-14-11-20(28)34-23(4,5)6)18-32-15-12-21(29)35-24(7,8)9;1-3-4-5-6-7-8-9-10-11-12(13)14-2;1-2-3-4-5;2*2-1-3/h5-32H2,1-4H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46);11-29H2,1-10H3,(H,39,40);2-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34);10-18,26H2,1-9H3;3-11H2,1-2H3;2-5H2,1H3;1H,(H,2,3);.

What are the key properties of butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate?

butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate has a molecular weight of 2893.76 g/mol, XLogP of 19.92, 116 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate is sourced from PubChem (CID 158794661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).