ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate

C78H136N2O21 — CID 58501635

IUPACditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(N)(CCC(=O)CC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C78H136N2O21/c1-66(2,3)93-57(84)31-40-75(41-32-58(85)94-67(4,5)6,42-33-59(86)95-68(7,8)9)52-54(81)28-46-77(79,47-29-55(82)53-76(43-34-60(87)96-69(10,11)12,44-35-61(88)97-70(13,14)15)45-36-62(89)98-71(16,17)18)48-30-56(83)80-78(49-37-63(90)99-72(19,20)21,50-38-64(91)100-73(22,23)24)51-39-65(92)101-74(25,26)27/h28-53,79H2,1-27H3,(H,80,83)
InChIKeyNXGFYDLUBSXKSP-UHFFFAOYSA-N
MW1437.94 g/mol
LogP14.87
Rot. Bonds41

About ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate

ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate (PubChem CID 58501635) has the molecular formula C78H136N2O21 and a molecular weight of 1437.94 g/mol. Its IUPAC name is ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate.

Molecular Properties

Compound Nameditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate
PubChem CID58501635
Molecular FormulaC78H136N2O21
Molecular Weight1437.94 g/mol
Exact Mass1436.96
IUPAC Nameditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(N)(CCC(=O)CC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C78H136N2O21/c1-66(2,3)93-57(84)31-40-75(41-32-58(85)94-67(4,5)6,42-33-59(86)95-68(7,8)9)52-54(81)28-46-77(79,47-29-55(82)53-76(43-34-60(87)96-69(10,11)12,44-35-61(88)97-70(13,14)15)45-36-62(89)98-71(16,17)18)48-30-56(83)80-78(49-37-63(90)99-72(19,20)21,50-38-64(91)100-73(22,23)24)51-39-65(92)101-74(25,26)27/h28-53,79H2,1-27H3,(H,80,83)
InChIKeyNXGFYDLUBSXKSP-UHFFFAOYSA-N
XLogP14.87
TPSA325.96 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.94
LogP ≤ 514.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate?
The IUPAC name of ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate (CID 58501635) is ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate.
What is the SMILES notation for ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate?
The canonical SMILES for ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(N)(CCC(=O)CC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate?
The InChIKey is NXGFYDLUBSXKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H136N2O21/c1-66(2,3)93-57(84)31-40-75(41-32-58(85)94-67(4,5)6,42-33-59(86)95-68(7,8)9)52-54(81)28-46-77(79,47-29-55(82)53-76(43-34-60(87)96-69(10,11)12,44-35-61(88)97-70(13,14)15)45-36-62(89)98-71(16,17)18)48-30-56(83)80-78(49-37-63(90)99-72(19,20)21,50-38-64(91)100-73(22,23)24)51-39-65(92)101-74(25,26)27/h28-53,79H2,1-27H3,(H,80,83).
What are the key properties of ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate?
ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate has a molecular weight of 1437.94 g/mol, XLogP of 14.87, 41 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 9-amino-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4,14,14-tetrakis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxoheptadecanedioate is sourced from PubChem (CID 58501635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).