bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate

C76H132N4O23 — CID 123423509

IUPACbis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate
SMILESCC(C)COC(=O)CCC(CCC(=O)OCC(C)C)(CCC(=O)OCC(C)C)NC(=O)CCC(CCC(=O)NC(CCC(=O)OCC(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)[N+](=O)[O-]
InChIInChI=1S/C76H132N4O23/c1-52(2)48-95-59(84)27-36-73(37-28-60(85)96-49-53(3)4,38-29-61(86)97-50-54(5)6)77-56(81)24-45-76(80(93)94,46-25-57(82)78-74(39-30-62(87)98-51-55(7)8,40-31-63(88)99-68(9,10)11)41-32-64(89)100-69(12,13)14)47-26-58(83)79-75(42-33-65(90)101-70(15,16)17,43-34-66(91)102-71(18,19)20)44-35-67(92)103-72(21,22)23/h52-55H,24-51H2,1-23H3,(H,77,81)(H,78,82)(H,79,83)
InChIKeyIHOJZYPOTVOGEX-UHFFFAOYSA-N
MW1469.90 g/mol
LogP12.43
Rot. Bonds48

About bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate

bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate (PubChem CID 123423509) has the molecular formula C76H132N4O23 and a molecular weight of 1469.90 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate
PubChem CID123423509
Molecular FormulaC76H132N4O23
Molecular Weight1469.90 g/mol
Exact Mass1468.93
IUPAC Namebis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate
SMILESCC(C)COC(=O)CCC(CCC(=O)OCC(C)C)(CCC(=O)OCC(C)C)NC(=O)CCC(CCC(=O)NC(CCC(=O)OCC(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)[N+](=O)[O-]
InChIInChI=1S/C76H132N4O23/c1-52(2)48-95-59(84)27-36-73(37-28-60(85)96-49-53(3)4,38-29-61(86)97-50-54(5)6)77-56(81)24-45-76(80(93)94,46-25-57(82)78-74(39-30-62(87)98-51-55(7)8,40-31-63(88)99-68(9,10)11)41-32-64(89)100-69(12,13)14)47-26-58(83)79-75(42-33-65(90)101-70(15,16)17,43-34-66(91)102-71(18,19)20)44-35-67(92)103-72(21,22)23/h52-55H,24-51H2,1-23H3,(H,77,81)(H,78,82)(H,79,83)
InChIKeyIHOJZYPOTVOGEX-UHFFFAOYSA-N
XLogP12.43
TPSA367.14 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds48
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.90
LogP ≤ 512.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate?
The IUPAC name of bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate (CID 123423509) is bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate.
What is the SMILES notation for bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate?
The canonical SMILES for bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate is CC(C)COC(=O)CCC(CCC(=O)OCC(C)C)(CCC(=O)OCC(C)C)NC(=O)CCC(CCC(=O)NC(CCC(=O)OCC(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)[N+](=O)[O-].
What is the InChIKey of bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate?
The InChIKey is IHOJZYPOTVOGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H132N4O23/c1-52(2)48-95-59(84)27-36-73(37-28-60(85)96-49-53(3)4,38-29-61(86)97-50-54(5)6)77-56(81)24-45-76(80(93)94,46-25-57(82)78-74(39-30-62(87)98-51-55(7)8,40-31-63(88)99-68(9,10)11)41-32-64(89)100-69(12,13)14)47-26-58(83)79-75(42-33-65(90)101-70(15,16)17,43-34-66(91)102-71(18,19)20)44-35-67(92)103-72(21,22)23/h52-55H,24-51H2,1-23H3,(H,77,81)(H,78,82)(H,79,83).
What are the key properties of bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate?
bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate has a molecular weight of 1469.90 g/mol, XLogP of 12.43, 48 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4-[[4-[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]-7-[[1-[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-(2-methylpropoxy)-1,7-dioxoheptan-4-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-[3-(2-methylpropoxy)-3-oxopropyl]heptanedioate is sourced from PubChem (CID 123423509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).