N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide

C77H106N6O20 — CID 129308692

IUPACN-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
SMILESC=CC1CC(c2ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC)C(C)C)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc(/N=C/C(C)C/C(=C\C)c3ccc4c(c3)OCO4)c(C(C)=O)cc2OC)cc1C
InChIInChI=1S/C77H106N6O20/c1-12-57(59-18-21-66-70(45-59)103-51-102-66)42-53(6)49-79-65-48-71(68(91-11)47-64(65)56(9)84)101-25-15-24-100-69-43-54(7)63(46-67(69)90-10)77(89)83-50-60(44-62(83)13-2)58-16-19-61(20-17-58)81-75(87)55(8)80-76(88)74(52(4)5)82-73(86)22-26-92-28-30-94-32-34-96-36-38-98-40-41-99-39-37-97-35-33-95-31-29-93-27-23-78-72(85)14-3/h12-13,16-21,43,45-50,52-53,55,62,74H,2,14-15,22-42,44,51H2,1,3-11H3,(H,78,85)(H,80,88)(H,81,87)(H,82,86)/b57-12+,79-49+
InChIKeyDXMBSESDEYYVGQ-AQKBTJGRSA-N
MW1435.72 g/mol
LogP9.70
Rot. Bonds51

About N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide

N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide (PubChem CID 129308692) has the molecular formula C77H106N6O20 and a molecular weight of 1435.72 g/mol. Its IUPAC name is N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide.

Molecular Properties

Compound NameN-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
PubChem CID129308692
Molecular FormulaC77H106N6O20
Molecular Weight1435.72 g/mol
Exact Mass1434.75
IUPAC NameN-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
SMILESC=CC1CC(c2ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC)C(C)C)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc(/N=C/C(C)C/C(=C\C)c3ccc4c(c3)OCO4)c(C(C)=O)cc2OC)cc1C
InChIInChI=1S/C77H106N6O20/c1-12-57(59-18-21-66-70(45-59)103-51-102-66)42-53(6)49-79-65-48-71(68(91-11)47-64(65)56(9)84)101-25-15-24-100-69-43-54(7)63(46-67(69)90-10)77(89)83-50-60(44-62(83)13-2)58-16-19-61(20-17-58)81-75(87)55(8)80-76(88)74(52(4)5)82-73(86)22-26-92-28-30-94-32-34-96-36-38-98-40-41-99-39-37-97-35-33-95-31-29-93-27-23-78-72(85)14-3/h12-13,16-21,43,45-50,52-53,55,62,74H,2,14-15,22-42,44,51H2,1,3-11H3,(H,78,85)(H,80,88)(H,81,87)(H,82,86)/b57-12+,79-49+
InChIKeyDXMBSESDEYYVGQ-AQKBTJGRSA-N
XLogP9.70
TPSA295.36 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds51
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.72
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide?
The IUPAC name of N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide (CID 129308692) is N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide.
What is the SMILES notation for N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide?
The canonical SMILES for N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide is C=CC1CC(c2ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC)C(C)C)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc(/N=C/C(C)C/C(=C\C)c3ccc4c(c3)OCO4)c(C(C)=O)cc2OC)cc1C.
What is the InChIKey of N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide?
The InChIKey is DXMBSESDEYYVGQ-AQKBTJGRSA-N. The full InChI is InChI=1S/C77H106N6O20/c1-12-57(59-18-21-66-70(45-59)103-51-102-66)42-53(6)49-79-65-48-71(68(91-11)47-64(65)56(9)84)101-25-15-24-100-69-43-54(7)63(46-67(69)90-10)77(89)83-50-60(44-62(83)13-2)58-16-19-61(20-17-58)81-75(87)55(8)80-76(88)74(52(4)5)82-73(86)22-26-92-28-30-94-32-34-96-36-38-98-40-41-99-39-37-97-35-33-95-31-29-93-27-23-78-72(85)14-3/h12-13,16-21,43,45-50,52-53,55,62,74H,2,14-15,22-42,44,51H2,1,3-11H3,(H,78,85)(H,80,88)(H,81,87)(H,82,86)/b57-12+,79-49+.
What are the key properties of N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide?
N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide has a molecular weight of 1435.72 g/mol, XLogP of 9.70, 51 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[4-[3-[4-acetyl-5-[[(E)-4-(1,3-benzodioxol-5-yl)-2-methylhex-4-enylidene]amino]-2-methoxyphenoxy]propoxy]-5-methoxy-2-methylbenzoyl]-2-ethenyl-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide is sourced from PubChem (CID 129308692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).