[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate

C45H40N6O5 — CID 139554166

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccc(-c3cc(NC(=O)C(CN)c4ccc(CO)cc4)cc4ccncc34)c2)cc1
InChIInChI=1S/C45H40N6O5/c46-22-40(43(53)50-37-13-12-36-24-48-16-14-32(36)19-37)31-10-6-29(7-11-31)27-56-45(55)35-3-1-2-33(18-35)39-21-38(20-34-15-17-49-25-42(34)39)51-44(54)41(23-47)30-8-4-28(26-52)5-9-30/h1-21,24-25,40-41,52H,22-23,26-27,46-47H2,(H,50,53)(H,51,54)
InChIKeyTVMJEJDSLZAUJT-UHFFFAOYSA-N
MW744.85 g/mol
LogP6.66
Rot. Bonds13

About [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate (PubChem CID 139554166) has the molecular formula C45H40N6O5 and a molecular weight of 744.85 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate
PubChem CID139554166
Molecular FormulaC45H40N6O5
Molecular Weight744.85 g/mol
Exact Mass744.31
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccc(-c3cc(NC(=O)C(CN)c4ccc(CO)cc4)cc4ccncc34)c2)cc1
InChIInChI=1S/C45H40N6O5/c46-22-40(43(53)50-37-13-12-36-24-48-16-14-32(36)19-37)31-10-6-29(7-11-31)27-56-45(55)35-3-1-2-33(18-35)39-21-38(20-34-15-17-49-25-42(34)39)51-44(54)41(23-47)30-8-4-28(26-52)5-9-30/h1-21,24-25,40-41,52H,22-23,26-27,46-47H2,(H,50,53)(H,51,54)
InChIKeyTVMJEJDSLZAUJT-UHFFFAOYSA-N
XLogP6.66
TPSA182.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 56.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate (CID 139554166) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccc(-c3cc(NC(=O)C(CN)c4ccc(CO)cc4)cc4ccncc34)c2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate?
The InChIKey is TVMJEJDSLZAUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N6O5/c46-22-40(43(53)50-37-13-12-36-24-48-16-14-32(36)19-37)31-10-6-29(7-11-31)27-56-45(55)35-3-1-2-33(18-35)39-21-38(20-34-15-17-49-25-42(34)39)51-44(54)41(23-47)30-8-4-28(26-52)5-9-30/h1-21,24-25,40-41,52H,22-23,26-27,46-47H2,(H,50,53)(H,51,54).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate has a molecular weight of 744.85 g/mol, XLogP of 6.66, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate is sourced from PubChem (CID 139554166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).