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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate

C72H125N7O32 — CID 59572192

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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate
SMILESCOC(=O)CCOCCNC(=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/C72H125N7O32/c1-66(2,3)106-56(84)42-49(59(87)109-69(10,11)12)77-52(80)20-28-95-32-24-73-62(90)102-39-36-99-45-72(48-105-65(93)76-27-35-98-31-23-55(83)94-19,46-100-37-40-103-63(91)74-25-33-96-29-21-53(81)78-50(60(88)110-70(13,14)15)43-57(85)107-67(4,5)6)47-101-38-41-104-64(92)75-26-34-97-30-22-54(82)79-51(61(89)111-71(16,17)18)44-58(86)108-68(7,8)9/h49-51H,20-48H2,1-19H3,(H,73,90)(H,74,91)(H,75,92)(H,76,93)(H,77,80)(H,78,81)(H,79,82)
InChIKeyYBBMILWUQDACRR-UHFFFAOYSA-N
MW1600.81 g/mol
LogP3.40
Rot. Bonds53

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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate (PubChem CID 59572192) has the molecular formula C72H125N7O32 and a molecular weight of 1600.81 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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate
PubChem CID59572192
Molecular FormulaC72H125N7O32
Molecular Weight1600.81 g/mol
Exact Mass1599.84
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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate
SMILESCOC(=O)CCOCCNC(=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/C72H125N7O32/c1-66(2,3)106-56(84)42-49(59(87)109-69(10,11)12)77-52(80)20-28-95-32-24-73-62(90)102-39-36-99-45-72(48-105-65(93)76-27-35-98-31-23-55(83)94-19,46-100-37-40-103-63(91)74-25-33-96-29-21-53(81)78-50(60(88)110-70(13,14)15)43-57(85)107-67(4,5)6)47-101-38-41-104-64(92)75-26-34-97-30-22-54(82)79-51(61(89)111-71(16,17)18)44-58(86)108-68(7,8)9/h49-51H,20-48H2,1-19H3,(H,73,90)(H,74,91)(H,75,92)(H,76,93)(H,77,80)(H,78,81)(H,79,82)
InChIKeyYBBMILWUQDACRR-UHFFFAOYSA-N
XLogP3.40
TPSA489.33 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds53
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.81
LogP ≤ 53.40
H-Bond Donors ≤ 57
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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate (CID 59572192) 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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate is COC(=O)CCOCCNC(=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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate?
The InChIKey is YBBMILWUQDACRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H125N7O32/c1-66(2,3)106-56(84)42-49(59(87)109-69(10,11)12)77-52(80)20-28-95-32-24-73-62(90)102-39-36-99-45-72(48-105-65(93)76-27-35-98-31-23-55(83)94-19,46-100-37-40-103-63(91)74-25-33-96-29-21-53(81)78-50(60(88)110-70(13,14)15)43-57(85)107-67(4,5)6)47-101-38-41-104-64(92)75-26-34-97-30-22-54(82)79-51(61(89)111-71(16,17)18)44-58(86)108-68(7,8)9/h49-51H,20-48H2,1-19H3,(H,73,90)(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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate has a molecular weight of 1600.81 g/mol, XLogP of 3.40, 53 rotatable bonds, 7 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-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate is sourced from PubChem (CID 59572192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).