ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate

C73H126N6O32 — CID 158163867

IUPACditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate
SMILESCOC(=O)CCOCCCC(=O)OCC(COCCOC(=O)NCCOCCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(COCCOC(=O)NCCOCCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)COCCOC(=O)NCCOCCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C73H126N6O32/c1-67(2,3)106-58(85)43-50(61(88)109-70(10,11)12)77-53(80)22-30-96-34-26-74-64(91)102-40-37-99-46-73(49-105-57(84)21-20-29-95-33-25-56(83)94-19,47-100-38-41-103-65(92)75-27-35-97-31-23-54(81)78-51(62(89)110-71(13,14)15)44-59(86)107-68(4,5)6)48-101-39-42-104-66(93)76-28-36-98-32-24-55(82)79-52(63(90)111-72(16,17)18)45-60(87)108-69(7,8)9/h50-52H,20-49H2,1-19H3,(H,74,91)(H,75,92)(H,76,93)(H,77,80)(H,78,81)(H,79,82)
InChIKeyDYNOWHBUNRCZHT-UHFFFAOYSA-N
MW1599.82 g/mol
LogP4.00
Rot. Bonds54

About ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate

ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate (PubChem CID 158163867) has the molecular formula C73H126N6O32 and a molecular weight of 1599.82 g/mol. Its IUPAC name is ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate
PubChem CID158163867
Molecular FormulaC73H126N6O32
Molecular Weight1599.82 g/mol
Exact Mass1598.84
IUPAC Nameditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate
SMILESCOC(=O)CCOCCCC(=O)OCC(COCCOC(=O)NCCOCCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(COCCOC(=O)NCCOCCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)COCCOC(=O)NCCOCCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C73H126N6O32/c1-67(2,3)106-58(85)43-50(61(88)109-70(10,11)12)77-53(80)22-30-96-34-26-74-64(91)102-40-37-99-46-73(49-105-57(84)21-20-29-95-33-25-56(83)94-19,47-100-38-41-103-65(92)75-27-35-97-31-23-54(81)78-51(62(89)110-71(13,14)15)44-59(86)107-68(4,5)6)48-101-39-42-104-66(93)76-28-36-98-32-24-55(82)79-52(63(90)111-72(16,17)18)45-60(87)108-69(7,8)9/h50-52H,20-49H2,1-19H3,(H,74,91)(H,75,92)(H,76,93)(H,77,80)(H,78,81)(H,79,82)
InChIKeyDYNOWHBUNRCZHT-UHFFFAOYSA-N
XLogP4.00
TPSA477.30 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds54
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.82
LogP ≤ 54.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate?
The IUPAC name of ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate (CID 158163867) is ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate is COC(=O)CCOCCCC(=O)OCC(COCCOC(=O)NCCOCCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(COCCOC(=O)NCCOCCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)COCCOC(=O)NCCOCCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate?
The InChIKey is DYNOWHBUNRCZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H126N6O32/c1-67(2,3)106-58(85)43-50(61(88)109-70(10,11)12)77-53(80)22-30-96-34-26-74-64(91)102-40-37-99-46-73(49-105-57(84)21-20-29-95-33-25-56(83)94-19,47-100-38-41-103-65(92)75-27-35-97-31-23-54(81)78-51(62(89)110-71(13,14)15)44-59(86)107-68(4,5)6)48-101-39-42-104-66(93)76-28-36-98-32-24-55(82)79-52(63(90)111-72(16,17)18)45-60(87)108-69(7,8)9/h50-52H,20-49H2,1-19H3,(H,74,91)(H,75,92)(H,76,93)(H,77,80)(H,78,81)(H,79,82).
What are the key properties of ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate?
ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate has a molecular weight of 1599.82 g/mol, XLogP of 4.00, 54 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[4-(3-methoxy-3-oxopropoxy)butanoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate is sourced from PubChem (CID 158163867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).