benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid

C209H310N18O39 — CID 167704182

About benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid

benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid (PubChem CID 167704182) has the molecular formula C209H310N18O39 and a molecular weight of 3698.87 g/mol. Its IUPAC name is benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid.

Molecular Properties

• Compound Name: benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid
• PubChem CID: 167704182
• Molecular Formula: C209H310N18O39
• Molecular Weight: 3698.87 g/mol
• Exact Mass: 3696.28
• IUPAC Name: benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1cccc(-c2cn(CC3OC(OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(C)C(C)C4C)(COCCC(=O)NCCCCC(=O)CCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(C)C(C)C4C)CC(=O)CCCCCCCCCCC(=O)OCc4ccccc4)C(C)C(C)C3C)nn2)c1.COc1cccc(-c2cn(CC3OC(OCCCCC(=O)O)C(C)C(C)C3C)nn2)c1.NCCCCC(=O)CCOCC(COCCC(=O)CCCCN)(COCCC(=O)NCCCN)CC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C116H172N10O21.C44H76N4O9.C26H29NO4.C23H33N3O5/c1-83-86(4)108(76-124-73-105(118-121-124)93-43-38-55-102(69-93)135-10)145-113(89(83)7)141-63-35-31-51-96(127)46-25-20-27-48-99(130)59-66-138-80-116(72-101(132)54-24-17-15-13-14-16-18-29-58-112(134)144-79-92-41-22-19-23-42-92,81-139-67-60-100(131)49-28-21-26-47-97(128)52-32-36-64-142-114-90(8)84(2)87(5)109(146-114)77-125-74-106(119-122-125)94-44-39-56-103(70-94)136-11)82-140-68-61-111(133)117-62-34-30-50-98(129)53-33-37-65-143-115-91(9)85(3)88(6)110(147-115)78-126-75-107(120-123-126)95-45-40-57-104(71-95)137-12;45-26-14-12-19-39(49)23-30-54-35-44(36-55-31-24-40(50)20-13-15-27-46,37-56-32-25-42(52)48-29-16-28-47)33-41(51)21-10-5-3-1-2-4-6-11-22-43(53)57-34-38-17-8-7-9-18-38;1-29-24-12-8-20(9-13-24)26(19-6-4-3-5-7-19,21-10-14-25(30-2)15-11-21)31-18-22-16-23(28)17-27-22;1-15-16(2)21(31-23(17(15)3)30-11-6-5-10-22(27)28)14-26-13-20(24-25-26)18-8-7-9-19(12-18)29-4/h19,22-23,38-45,55-57,69-71,73-75,83-91,108-110,113-115H,13-18,20-21,24-37,46-54,58-68,72,76-82H2,1-12H3,(H,117,133);7-9,17-18H,1-6,10-16,19-37,45-47H2,(H,48,52);3-15,22-23,27-28H,16-18H2,1-2H3;7-9,12-13,15-17,21,23H,5-6,10-11,14H2,1-4H3,(H,27,28)/t;;22-,23+;/m..0./s1
• InChIKey: YVUNSJCOQUWIPL-UFJJOSEQSA-N
• XLogP: 34.44
• TPSA: 728.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 54
• Rotatable Bonds: 136
• Heavy Atoms: 266
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3698.87
LogP ≤ 5	34.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid?

The IUPAC name of benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid (CID 167704182) is benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid.

What is the SMILES notation for benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid?

The canonical SMILES for benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1cccc(-c2cn(CC3OC(OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(C)C(C)C4C)(COCCC(=O)NCCCCC(=O)CCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(C)C(C)C4C)CC(=O)CCCCCCCCCCC(=O)OCc4ccccc4)C(C)C(C)C3C)nn2)c1.COc1cccc(-c2cn(CC3OC(OCCCCC(=O)O)C(C)C(C)C3C)nn2)c1.NCCCCC(=O)CCOCC(COCCC(=O)CCCCN)(COCCC(=O)NCCCN)CC(=O)CCCCCCCCCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid?

The InChIKey is YVUNSJCOQUWIPL-UFJJOSEQSA-N. The full InChI is InChI=1S/C116H172N10O21.C44H76N4O9.C26H29NO4.C23H33N3O5/c1-83-86(4)108(76-124-73-105(118-121-124)93-43-38-55-102(69-93)135-10)145-113(89(83)7)141-63-35-31-51-96(127)46-25-20-27-48-99(130)59-66-138-80-116(72-101(132)54-24-17-15-13-14-16-18-29-58-112(134)144-79-92-41-22-19-23-42-92,81-139-67-60-100(131)49-28-21-26-47-97(128)52-32-36-64-142-114-90(8)84(2)87(5)109(146-114)77-125-74-106(119-122-125)94-44-39-56-103(70-94)136-11)82-140-68-61-111(133)117-62-34-30-50-98(129)53-33-37-65-143-115-91(9)85(3)88(6)110(147-115)78-126-75-107(120-123-126)95-45-40-57-104(71-95)137-12;45-26-14-12-19-39(49)23-30-54-35-44(36-55-31-24-40(50)20-13-15-27-46,37-56-32-25-42(52)48-29-16-28-47)33-41(51)21-10-5-3-1-2-4-6-11-22-43(53)57-34-38-17-8-7-9-18-38;1-29-24-12-8-20(9-13-24)26(19-6-4-3-5-7-19,21-10-14-25(30-2)15-11-21)31-18-22-16-23(28)17-27-22;1-15-16(2)21(31-23(17(15)3)30-11-6-5-10-22(27)28)14-26-13-20(24-25-26)18-8-7-9-19(12-18)29-4/h19,22-23,38-45,55-57,69-71,73-75,83-91,108-110,113-115H,13-18,20-21,24-37,46-54,58-68,72,76-82H2,1-12H3,(H,117,133);7-9,17-18H,1-6,10-16,19-37,45-47H2,(H,48,52);3-15,22-23,27-28H,16-18H2,1-2H3;7-9,12-13,15-17,21,23H,5-6,10-11,14H2,1-4H3,(H,27,28)/t;;22-,23+;/m..0./s1.

What are the key properties of benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid?

benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid has a molecular weight of 3698.87 g/mol, XLogP of 34.44, 136 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 14,14-bis[(7-amino-3-oxoheptoxy)methyl]-15-[3-(3-aminopropylamino)-3-oxopropoxy]-12-oxopentadecanoate;benzyl 14,14-bis[[13-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoate;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;5-[6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxypentanoic acid is sourced from PubChem (CID 167704182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).