benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid

C118H204N10O36 — CID 161410986

About benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid

benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid (PubChem CID 161410986) has the molecular formula C118H204N10O36 and a molecular weight of 2338.96 g/mol. Its IUPAC name is benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
• PubChem CID: 161410986
• Molecular Formula: C118H204N10O36
• Molecular Weight: 2338.96 g/mol
• Exact Mass: 2337.44
• IUPAC Name: benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
• SMILES: CCCCNC(=O)CCOCC(COCCC(=O)NCCCC)(COCCC(=O)NCCCC)NC(=O)CCCCCCCCCCC(=O)OCc1ccccc1.C[C@H]1[C@H]2OC[C@](COCCCCC(=O)CCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC[C@@]34CO[C@@H](O3)[C@H](C)[C@@H](O)[C@H]4O)(COCCC(=O)NCCCNC(=O)CCCCOC[C@@]34CO[C@@H](O3)[C@H](C)[C@@H](O)[C@H]4O)NC(=O)CCCCCCCCCCC(=O)O)(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C74H128N6O27.C44H76N4O9/c1-51-62(90)65(93)72(48-102-68(51)105-72)45-96-36-17-13-23-54(81)22-12-16-31-75-57(84)28-39-99-42-71(80-60(87)26-10-8-6-4-5-7-9-11-27-61(88)89,43-100-40-29-58(85)78-34-20-32-76-55(82)24-14-18-37-97-46-73-49-103-69(106-73)52(2)63(91)66(73)94)44-101-41-30-59(86)79-35-21-33-77-56(83)25-15-19-38-98-47-74-50-104-70(107-74)53(3)64(92)67(74)95;1-4-7-28-45-39(49)25-31-54-35-44(36-55-32-26-40(50)46-29-8-5-2,37-56-33-27-41(51)47-30-9-6-3)48-42(52)23-19-14-12-10-11-13-15-20-24-43(53)57-34-38-21-17-16-18-22-38/h51-53,62-70,90-95H,4-50H2,1-3H3,(H,75,84)(H,76,82)(H,77,83)(H,78,85)(H,79,86)(H,80,87)(H,88,89);16-18,21-22H,4-15,19-20,23-37H2,1-3H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52)/t51-,52-,53-,62-,63-,64-,65-,66-,67-,68+,69+,70+,72+,73+,74+;/m1./s1
• InChIKey: VVLRUBUBOMOBGL-MROWWLEYSA-N
• XLogP: 7.61
• TPSA: 631.50 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 99
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2338.96
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid?

The IUPAC name of benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid (CID 161410986) is benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid.

What is the SMILES notation for benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid?

The canonical SMILES for benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid is CCCCNC(=O)CCOCC(COCCC(=O)NCCCC)(COCCC(=O)NCCCC)NC(=O)CCCCCCCCCCC(=O)OCc1ccccc1.C[C@H]1[C@H]2OC[C@](COCCCCC(=O)CCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC[C@@]34CO[C@@H](O3)[C@H](C)[C@@H](O)[C@H]4O)(COCCC(=O)NCCCNC(=O)CCCCOC[C@@]34CO[C@@H](O3)[C@H](C)[C@@H](O)[C@H]4O)NC(=O)CCCCCCCCCCC(=O)O)(O2)[C@H](O)[C@@H]1O.

What is the InChIKey of benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid?

The InChIKey is VVLRUBUBOMOBGL-MROWWLEYSA-N. The full InChI is InChI=1S/C74H128N6O27.C44H76N4O9/c1-51-62(90)65(93)72(48-102-68(51)105-72)45-96-36-17-13-23-54(81)22-12-16-31-75-57(84)28-39-99-42-71(80-60(87)26-10-8-6-4-5-7-9-11-27-61(88)89,43-100-40-29-58(85)78-34-20-32-76-55(82)24-14-18-37-97-46-73-49-103-69(106-73)52(2)63(91)66(73)94)44-101-41-30-59(86)79-35-21-33-77-56(83)25-15-19-38-98-47-74-50-104-70(107-74)53(3)64(92)67(74)95;1-4-7-28-45-39(49)25-31-54-35-44(36-55-32-26-40(50)46-29-8-5-2,37-56-33-27-41(51)47-30-9-6-3)48-42(52)23-19-14-12-10-11-13-15-20-24-43(53)57-34-38-21-17-16-18-22-38/h51-53,62-70,90-95H,4-50H2,1-3H3,(H,75,84)(H,76,82)(H,77,83)(H,78,85)(H,79,86)(H,80,87)(H,88,89);16-18,21-22H,4-15,19-20,23-37H2,1-3H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52)/t51-,52-,53-,62-,63-,64-,65-,66-,67-,68+,69+,70+,72+,73+,74+;/m1./s1.

What are the key properties of benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid?

benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid has a molecular weight of 2338.96 g/mol, XLogP of 7.61, 99 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;12-[[1-[3-[[9-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-5-oxononyl]amino]-3-oxopropoxy]-3-[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 161410986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).