N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide

C42H41N5O9S — CID 58601640

IUPACN-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide
SMILESCOc1ccc(-n2c(CCN(CCC(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)S(=O)(=O)c3ccc(OC)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C42H41N5O9S/c1-53-30-16-14-29(15-17-30)47-39(43-34-13-9-8-12-33(34)42(47)50)22-24-46(57(51,52)32-20-18-31(54-2)19-21-32)25-23-40(48)44-35-26-38(56-4)36(27-37(35)55-3)45-41(49)28-10-6-5-7-11-28/h5-21,26-27H,22-25H2,1-4H3,(H,44,48)(H,45,49)
InChIKeyLDUJNBMZUPTJCA-UHFFFAOYSA-N
MW791.88 g/mol
LogP5.93
Rot. Bonds16

About N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide

N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide (PubChem CID 58601640) has the molecular formula C42H41N5O9S and a molecular weight of 791.88 g/mol. Its IUPAC name is N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide
PubChem CID58601640
Molecular FormulaC42H41N5O9S
Molecular Weight791.88 g/mol
Exact Mass791.26
IUPAC NameN-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide
SMILESCOc1ccc(-n2c(CCN(CCC(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)S(=O)(=O)c3ccc(OC)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C42H41N5O9S/c1-53-30-16-14-29(15-17-30)47-39(43-34-13-9-8-12-33(34)42(47)50)22-24-46(57(51,52)32-20-18-31(54-2)19-21-32)25-23-40(48)44-35-26-38(56-4)36(27-37(35)55-3)45-41(49)28-10-6-5-7-11-28/h5-21,26-27H,22-25H2,1-4H3,(H,44,48)(H,45,49)
InChIKeyLDUJNBMZUPTJCA-UHFFFAOYSA-N
XLogP5.93
TPSA167.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.88
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[4-[3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-2,5-dimethoxyphenyl]benzamide
CID 71098969
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)propanoylamino]phenyl]benzamide
CID 24570959
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 55661317
4-butoxy-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 43988524
3,4,5-trimethoxy-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 43988488
N-(5-cyano-2-methoxyphenyl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 49182677
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557
N'-(4-benzamido-2,5-dimethoxyphenyl)-N-benzylpentanediamide
CID 3274754
3-(4-methoxyphenyl)-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]propanamide
CID 7577823
N-(2,5-dimethoxyphenyl)-2-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
CID 4984690
N-(2-methoxy-5-methylphenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)propanamide
CID 9077881

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide?
The IUPAC name of N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide (CID 58601640) is N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide.
What is the SMILES notation for N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide?
The canonical SMILES for N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide is COc1ccc(-n2c(CCN(CCC(=O)Nc3cc(OC)c(NC(=O)c4ccccc4)cc3OC)S(=O)(=O)c3ccc(OC)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide?
The InChIKey is LDUJNBMZUPTJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N5O9S/c1-53-30-16-14-29(15-17-30)47-39(43-34-13-9-8-12-33(34)42(47)50)22-24-46(57(51,52)32-20-18-31(54-2)19-21-32)25-23-40(48)44-35-26-38(56-4)36(27-37(35)55-3)45-41(49)28-10-6-5-7-11-28/h5-21,26-27H,22-25H2,1-4H3,(H,44,48)(H,45,49).
What are the key properties of N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide?
N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide has a molecular weight of 791.88 g/mol, XLogP of 5.93, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethoxy-4-[3-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]phenyl]benzamide is sourced from PubChem (CID 58601640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).