[6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C41H39N3O8 — CID 71450482

IUPAC[6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)Oc1ccc2cc(C(C(=O)NCc3ccccc3)N(C(=O)Cc3ccc4c(c3)OCO4)C3CC3)ccc2c1
InChIInChI=1S/C41H39N3O8/c45-36-18-19-37(46)43(36)20-6-2-5-9-39(48)52-33-16-13-29-23-31(12-11-30(29)24-33)40(41(49)42-25-27-7-3-1-4-8-27)44(32-14-15-32)38(47)22-28-10-17-34-35(21-28)51-26-50-34/h1,3-4,7-8,10-13,16-19,21,23-24,32,40H,2,5-6,9,14-15,20,22,25-26H2,(H,42,49)
InChIKeyYEVPDTARCUPSPT-UHFFFAOYSA-N
MW701.78 g/mol
LogP5.55
Rot. Bonds15

About [6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 71450482) has the molecular formula C41H39N3O8 and a molecular weight of 701.78 g/mol. Its IUPAC name is [6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID71450482
Molecular FormulaC41H39N3O8
Molecular Weight701.78 g/mol
Exact Mass701.27
IUPAC Name[6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)Oc1ccc2cc(C(C(=O)NCc3ccccc3)N(C(=O)Cc3ccc4c(c3)OCO4)C3CC3)ccc2c1
InChIInChI=1S/C41H39N3O8/c45-36-18-19-37(46)43(36)20-6-2-5-9-39(48)52-33-16-13-29-23-31(12-11-30(29)24-33)40(41(49)42-25-27-7-3-1-4-8-27)44(32-14-15-32)38(47)22-28-10-17-34-35(21-28)51-26-50-34/h1,3-4,7-8,10-13,16-19,21,23-24,32,40H,2,5-6,9,14-15,20,22,25-26H2,(H,42,49)
InChIKeyYEVPDTARCUPSPT-UHFFFAOYSA-N
XLogP5.55
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 71450482) is [6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)Oc1ccc2cc(C(C(=O)NCc3ccccc3)N(C(=O)Cc3ccc4c(c3)OCO4)C3CC3)ccc2c1.
What is the InChIKey of [6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is YEVPDTARCUPSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O8/c45-36-18-19-37(46)43(36)20-6-2-5-9-39(48)52-33-16-13-29-23-31(12-11-30(29)24-33)40(41(49)42-25-27-7-3-1-4-8-27)44(32-14-15-32)38(47)22-28-10-17-34-35(21-28)51-26-50-34/h1,3-4,7-8,10-13,16-19,21,23-24,32,40H,2,5-6,9,14-15,20,22,25-26H2,(H,42,49).
What are the key properties of [6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 701.78 g/mol, XLogP of 5.55, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 71450482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).