ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C110H174N6O28+2 — CID 57342420

IUPACditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)c1cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)c[n+](Cc2ccc(C[n+]3cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)c3)cc2)c1
InChIInChI=1S/C110H172N6O28/c1-95(2,3)133-79(117)41-53-107(54-42-80(118)134-96(4,5)6,55-43-81(119)135-97(7,8)9)111-91(129)75-65-76(92(130)112-108(56-44-82(120)136-98(10,11)12,57-45-83(121)137-99(13,14)15)58-46-84(122)138-100(16,17)18)70-115(69-75)67-73-37-39-74(40-38-73)68-116-71-77(93(131)113-109(59-47-85(123)139-101(19,20)21,60-48-86(124)140-102(22,23)24)61-49-87(125)141-103(25,26)27)66-78(72-116)94(132)114-110(62-50-88(126)142-104(28,29)30,63-51-89(127)143-105(31,32)33)64-52-90(128)144-106(34,35)36/h37-40,65-66,69-72H,41-64,67-68H2,1-36H3,(H2-2,111,112,113,114,129,130,131,132)/p+2
InChIKeyXEUUJKITOCISIC-UHFFFAOYSA-P
MW2028.62 g/mol
LogP17.70
Rot. Bonds48

About ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 57342420) has the molecular formula C110H174N6O28+2 and a molecular weight of 2028.62 g/mol. Its IUPAC name is ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID57342420
Molecular FormulaC110H174N6O28+2
Molecular Weight2028.62 g/mol
Exact Mass2027.24
IUPAC Nameditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)c1cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)c[n+](Cc2ccc(C[n+]3cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)c3)cc2)c1
InChIInChI=1S/C110H172N6O28/c1-95(2,3)133-79(117)41-53-107(54-42-80(118)134-96(4,5)6,55-43-81(119)135-97(7,8)9)111-91(129)75-65-76(92(130)112-108(56-44-82(120)136-98(10,11)12,57-45-83(121)137-99(13,14)15)58-46-84(122)138-100(16,17)18)70-115(69-75)67-73-37-39-74(40-38-73)68-116-71-77(93(131)113-109(59-47-85(123)139-101(19,20)21,60-48-86(124)140-102(22,23)24)61-49-87(125)141-103(25,26)27)66-78(72-116)94(132)114-110(62-50-88(126)142-104(28,29)30,63-51-89(127)143-105(31,32)33)64-52-90(128)144-106(34,35)36/h37-40,65-66,69-72H,41-64,67-68H2,1-36H3,(H2-2,111,112,113,114,129,130,131,132)/p+2
InChIKeyXEUUJKITOCISIC-UHFFFAOYSA-P
XLogP17.70
TPSA439.76 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds48
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002028.62
LogP ≤ 517.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 57342420) is ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)c1cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)c[n+](Cc2ccc(C[n+]3cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)c3)cc2)c1.
What is the InChIKey of ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is XEUUJKITOCISIC-UHFFFAOYSA-P. The full InChI is InChI=1S/C110H172N6O28/c1-95(2,3)133-79(117)41-53-107(54-42-80(118)134-96(4,5)6,55-43-81(119)135-97(7,8)9)111-91(129)75-65-76(92(130)112-108(56-44-82(120)136-98(10,11)12,57-45-83(121)137-99(13,14)15)58-46-84(122)138-100(16,17)18)70-115(69-75)67-73-37-39-74(40-38-73)68-116-71-77(93(131)113-109(59-47-85(123)139-101(19,20)21,60-48-86(124)140-102(22,23)24)61-49-87(125)141-103(25,26)27)66-78(72-116)94(132)114-110(62-50-88(126)142-104(28,29)30,63-51-89(127)143-105(31,32)33)64-52-90(128)144-106(34,35)36/h37-40,65-66,69-72H,41-64,67-68H2,1-36H3,(H2-2,111,112,113,114,129,130,131,132)/p+2.
What are the key properties of ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 2028.62 g/mol, XLogP of 17.70, 48 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 57342420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).