2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid

C26H27N3O7S — CID 74411338

IUPAC2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C(=O)O
InChIInChI=1S/C26H27N3O7S/c1-26(2,24(31)32)21-14-19(29-10-9-22(30)27-25(29)33)13-20(23(21)36-3)17-6-5-16-12-18(28-37(4,34)35)8-7-15(16)11-17/h5-8,11-14,28H,9-10H2,1-4H3,(H,31,32)(H,27,30,33)
InChIKeyCRKUGGXXEUFMFV-UHFFFAOYSA-N
MW525.58 g/mol
LogP3.70
Rot. Bonds7

About 2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid

2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid (PubChem CID 74411338) has the molecular formula C26H27N3O7S and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
PubChem CID74411338
Molecular FormulaC26H27N3O7S
Molecular Weight525.58 g/mol
Exact Mass525.16
IUPAC Name2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C(=O)O
InChIInChI=1S/C26H27N3O7S/c1-26(2,24(31)32)21-14-19(29-10-9-22(30)27-25(29)33)13-20(23(21)36-3)17-6-5-16-12-18(28-37(4,34)35)8-7-15(16)11-17/h5-8,11-14,28H,9-10H2,1-4H3,(H,31,32)(H,27,30,33)
InChIKeyCRKUGGXXEUFMFV-UHFFFAOYSA-N
XLogP3.70
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid (CID 74411338) is 2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid is COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C(=O)O.
What is the InChIKey of 2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid?
The InChIKey is CRKUGGXXEUFMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7S/c1-26(2,24(31)32)21-14-19(29-10-9-22(30)27-25(29)33)13-20(23(21)36-3)17-6-5-16-12-18(28-37(4,34)35)8-7-15(16)11-17/h5-8,11-14,28H,9-10H2,1-4H3,(H,31,32)(H,27,30,33).
What are the key properties of 2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid?
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid has a molecular weight of 525.58 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 74411338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).