N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

C33H39N5O6S — CID 15948627

IUPACN-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(C)=O)ccc2S(=O)(=O)CC)ccc1OC(C)C
InChIInChI=1S/C33H39N5O6S/c1-6-43-29-18-23(8-12-28(29)44-20(3)4)31(38-26-9-11-27-22(16-26)14-15-35-32(27)34)33(40)36-19-24-17-25(37-21(5)39)10-13-30(24)45(41,42)7-2/h8-18,20,31,38H,6-7,19H2,1-5H3,(H2,34,35)(H,36,40)(H,37,39)
InChIKeyUEBHRGVBTPKUQT-UHFFFAOYSA-N
MW633.77 g/mol
LogP5.22
Rot. Bonds13

About N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 15948627) has the molecular formula C33H39N5O6S and a molecular weight of 633.77 g/mol. Its IUPAC name is N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
PubChem CID15948627
Molecular FormulaC33H39N5O6S
Molecular Weight633.77 g/mol
Exact Mass633.26
IUPAC NameN-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(C)=O)ccc2S(=O)(=O)CC)ccc1OC(C)C
InChIInChI=1S/C33H39N5O6S/c1-6-43-29-18-23(8-12-28(29)44-20(3)4)31(38-26-9-11-27-22(16-26)14-15-35-32(27)34)33(40)36-19-24-17-25(37-21(5)39)10-13-30(24)45(41,42)7-2/h8-18,20,31,38H,6-7,19H2,1-5H3,(H2,34,35)(H,36,40)(H,37,39)
InChIKeyUEBHRGVBTPKUQT-UHFFFAOYSA-N
XLogP5.22
TPSA161.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 15948627) is N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(C)=O)ccc2S(=O)(=O)CC)ccc1OC(C)C.
What is the InChIKey of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is UEBHRGVBTPKUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O6S/c1-6-43-29-18-23(8-12-28(29)44-20(3)4)31(38-26-9-11-27-22(16-26)14-15-35-32(27)34)33(40)36-19-24-17-25(37-21(5)39)10-13-30(24)45(41,42)7-2/h8-18,20,31,38H,6-7,19H2,1-5H3,(H2,34,35)(H,36,40)(H,37,39).
What are the key properties of N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 633.77 g/mol, XLogP of 5.22, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 15948627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).